Showing metabocard for Citronellyl acetate (MMDBc0033610)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:55:46 UTC
Update Date2024-10-07 00:59:09 UTC
Metabolite IDMMDBc0033610
Metabolite Identification
Common NameCitronellyl acetate
Description(±)-Citronellyl acetate, also known as b-citronellol acetic acid or cephrol acetate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. (±)-Citronellol acetate is a monoterpenoid that is the acetate ester of citronellol. It has been isolated from Citrus hystrix. (±)-Citronellyl acetate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92264b9a28>

citronellyl acetate
  Mrv1652305261923492D          

 14 13  0  0  0  0            999 V2000
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f92264b9a28>

HMDB0034160
     RDKit          3D
(±)-Citronellyl acetate
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.4027    2.0915   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    0.8624    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -0.2011   -0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    0.7614    1.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -0.3934    1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -1.5282    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -1.2874   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.2041   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -1.1478    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -0.9087   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -0.7696    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333    0.3124    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477    0.4073    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    1.5017   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    2.2622   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    1.8760   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    2.9677   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -0.0968    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -0.7862    2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -2.3423    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -2.0001    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -2.2387   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.2626   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -0.4709   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.8034   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -2.1140    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -0.3788    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -1.8045   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -0.0071   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -1.5941    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7211    0.6486    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859   -0.5389    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598    1.2211    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    1.2270   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    2.3853   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    1.7470   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f92264b9a28>

citronellyl acetate
  Mrv1652305261923492D          

 14 13  0  0  0  0            999 V2000
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033610

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CCOC(C)=O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3

> <INCHI_KEY>
JOZKFWLRHCDGJA-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.306

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.403733199020778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethyloct-6-en-1-yl acetate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.193180727666666

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.99383218095138

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.6376

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citronellyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f92264b9a28>

HMDB0034160
     RDKit          3D
(±)-Citronellyl acetate
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.4027    2.0915   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    0.8624    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -0.2011   -0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    0.7614    1.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -0.3934    1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -1.5282    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -1.2874   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.2041   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -1.1478    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -0.9087   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -0.7696    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333    0.3124    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477    0.4073    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    1.5017   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    2.2622   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    1.8760   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    2.9677   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -0.0968    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -0.7862    2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -2.3423    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -2.0001    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -2.2387   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.2626   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -0.4709   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.8034   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -2.1140    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -0.3788    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -1.8045   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -0.0071   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -1.5941    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7211    0.6486    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859   -0.5389    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598    1.2211    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    1.2270   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    2.3853   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    1.7470   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
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PDB for #<Metabolite:0x00007f92264b9a28>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: citronellyl acetate                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.264   4.771   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.599   2.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for #<Metabolite:0x00007f92264b9a28>

COMPND    HMDB0034160
HETATM    1  C1  UNL     1       4.403   2.092  -0.452  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.933   0.862   0.207  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.567  -0.201  -0.018  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.862   0.761   1.050  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.423  -0.393   1.667  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.987  -1.528   0.832  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.830  -1.287  -0.086  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.099  -0.204  -1.080  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.479  -1.148   0.648  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.582  -0.909  -0.352  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.907  -0.770   0.326  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.633   0.312   0.230  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.948   0.407   0.923  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.207   1.502  -0.562  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.477   2.262  -0.169  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.438   1.876  -1.552  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.784   2.968  -0.242  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.531  -0.097   2.300  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.145  -0.786   2.444  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.657  -2.342   1.544  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.790  -2.000   0.233  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.725  -2.239  -0.692  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.321  -0.263  -1.900  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.092  -0.471  -1.553  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.180   0.803  -0.676  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.688  -2.114   1.140  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.466  -0.379   1.429  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.615  -1.805  -1.011  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.448  -0.007  -0.960  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.279  -1.594   0.919  1.00  0.00           H  
HETATM   31  H17 UNL     1      -5.721   0.649   0.164  1.00  0.00           H  
HETATM   32  H18 UNL     1      -5.186  -0.539   1.454  1.00  0.00           H  
HETATM   33  H19 UNL     1      -4.860   1.221   1.668  1.00  0.00           H  
HETATM   34  H20 UNL     1      -3.224   1.227  -1.615  1.00  0.00           H  
HETATM   35  H21 UNL     1      -3.823   2.385  -0.355  1.00  0.00           H  
HETATM   36  H22 UNL     1      -2.178   1.747  -0.221  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   12   30
CONECT   12   13   14
CONECT   13   31   32   33
CONECT   14   34   35   36
END
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SMILES for #<Metabolite:0x00007f92264b9a28>

CC(CCOC(C)=O)CCC=C(C)C
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INCHI for #<Metabolite:0x00007f92264b9a28>

InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
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Synonyms
ValueSource
beta-Citronellol acetateChEBI
beta-Citronellyl acetateChEBI
3,7-Dimethyl-6-octen-1-yl acetateKegg
b-Citronellol acetateGenerator
b-Citronellol acetic acidGenerator
beta-Citronellol acetic acidGenerator
Β-citronellol acetateGenerator
Β-citronellol acetic acidGenerator
b-Citronellyl acetateGenerator
b-Citronellyl acetic acidGenerator
beta-Citronellyl acetic acidGenerator
Β-citronellyl acetateGenerator
Β-citronellyl acetic acidGenerator
3,7-Dimethyl-6-octen-1-yl acetic acidGenerator
(±)-citronellyl acetic acidGenerator
(+/-)-citronellyl acetateHMDB
1-Acetoxy-3,7-dimethyloct-6-eneHMDB
2-Octen-8-ol, 2,6-dimethyl-, acetateHMDB
3,7-Dimethyl-6-octen-1-ol acetateHMDB
3,7-Dimethyl-6-octen-1-yl ethanoateHMDB
6-Octen-1-ol, 3,7-dimethyl-, 1-acetateHMDB
6-Octen-1-ol, 3,7-dimethyl-, acetateHMDB
6-Octen-L-ol, 3,7-dimethyl-, acetateHMDB
Acetic acid, 3,7-dimethyl-6-octen-1-yl esterHMDB
Acetic acid, citronellyl esterHMDB
Cephrol acetateHMDB
DL-Citronellol acetateHMDB
FEMA 2311HMDB
Citronellyl acetic acidGenerator
Citronellyl acetate, (S)-isomerMeSH
Molecular FormulaC12H22O2
Average Mass198.306
Monoisotopic Mass198.161979948
IUPAC Name3,7-dimethyloct-6-en-1-yl acetate
Traditional Namecitronellyl acetate
CAS Registry Number150-84-5
SMILES
CC(CCOC(C)=O)CCC=C(C)C
InChI Identifier
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
InChI KeyJOZKFWLRHCDGJA-UHFFFAOYSA-N