Showing metabocard for Octyl acetate (MMDBc0033498)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:51:08 UTC
Update Date2024-09-29 05:56:45 UTC
Metabolite IDMMDBc0033498
Metabolite Identification
Common NameOctyl acetate
DescriptionOctyl acetate is found in alcoholic beverages. Octyl acetate is present in citrus peel oils, wheat bread, cheddar cheese, wines, banana, sour cherry and other foodstuffs. Octyl acetate is a flavour ingredient Octyl acetate, or octyl ethanoate, is an ester that is formed from octanol (octyl alcohol) and acetic acid. It is the basis for artificial orange flavoring.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923593fe58>


  Mrv0541 05061310332D          

 12 11  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f923593fe58>

HMDB0038602
     RDKit          3D
Octyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.1880   -0.0051    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -0.4166   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -1.5429   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -1.1478   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    0.0177   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.3267   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.4824   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    1.6754    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.5206    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.4572    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -0.7674    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.4418    1.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.7758    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    0.3674    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.9295    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -0.8635   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.4154   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -2.3715   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   -1.9340   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -0.9634    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -2.0123   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.1811   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    0.9120   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -0.5748   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    0.4933    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.2456   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    2.4169   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.8626    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.5277   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -1.0244    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.5813    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.6231    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f923593fe58>


  Mrv0541 05061310332D          

 12 11  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033498

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3

> <INCHI_KEY>
YLYBTZIQSIBWLI-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.67027336624892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl acetate

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.0247220163333326

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812176968582

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.69040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f923593fe58>

HMDB0038602
     RDKit          3D
Octyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.1880   -0.0051    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -0.4166   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -1.5429   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -1.1478   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    0.0177   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.3267   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.4824   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    1.6754    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.5206    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.4572    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -0.7674    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.4418    1.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.7758    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    0.3674    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.9295    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -0.8635   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.4154   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -2.3715   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   -1.9340   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -0.9634    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -2.0123   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.1811   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    0.9120   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -0.5748   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    0.4933    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.2456   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    2.4169   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.8626    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.5277   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -1.0244    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.5813    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.6231    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
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PDB for #<Metabolite:0x00007f923593fe58>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for #<Metabolite:0x00007f923593fe58>

COMPND    HMDB0038602
HETATM    1  C1  UNL     1      -4.188  -0.005   0.721  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.896  -0.417  -0.704  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.886  -1.543  -0.701  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.591  -1.148  -0.055  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.929   0.018  -0.758  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.357   0.327  -0.027  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.101   1.482  -0.651  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.369   1.675   0.190  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.150   0.521   0.170  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.333   0.457   0.851  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.177  -0.767   0.840  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.752   1.442   1.518  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.982   0.776   0.718  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.249   0.367   1.172  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.539  -0.930   1.250  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.852  -0.863  -1.099  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.629   0.415  -1.358  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.314  -2.371  -0.101  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.688  -1.934  -1.700  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.686  -0.963   1.029  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.896  -2.012  -0.166  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.713  -0.181  -1.805  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.578   0.912  -0.692  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.015  -0.575  -0.164  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.218   0.493   1.045  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.425   1.246  -1.679  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.517   2.417  -0.674  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.064   1.863   1.250  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.963   2.528  -0.151  1.00  0.00           H  
HETATM   30  H18 UNL     1       5.457  -1.024   1.886  1.00  0.00           H  
HETATM   31  H19 UNL     1       6.086  -0.581   0.238  1.00  0.00           H  
HETATM   32  H20 UNL     1       4.632  -1.623   0.372  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   30   31   32
END
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SMILES for #<Metabolite:0x00007f923593fe58>

CCCCCCCCOC(C)=O
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INCHI for #<Metabolite:0x00007f923593fe58>

InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
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Synonyms
ValueSource
Caprylyl acetateChEBI
N-Octanyl acetateChEBI
Octyl ethanoateChEBI
Caprylyl acetic acidGenerator
N-Octanyl acetic acidGenerator
Octyl ethanoic acidGenerator
Octyl acetic acidGenerator
1-Octanol acetateHMDB
1-Octyl acetateHMDB
2-Ethylhexyl acetateHMDB
Acetate C-8HMDB
Acetic acid N-octyl esterHMDB
Acetic acid octyl esterHMDB, MeSH
Acetic acid, octyl esterHMDB
FEMA 2806HMDB
N-Octyl acetateHMDB
N-Octyl ethanoateHMDB
Octanol acetateHMDB
Octyl acetate, normalHMDB
Octyl alcohol acetateHMDB
Molecular FormulaC10H20O2
Average Mass172.2646
Monoisotopic Mass172.146329884
IUPAC Nameoctyl acetate
Traditional Nameoctyl acetate
CAS Registry Number112-14-1
SMILES
CCCCCCCCOC(C)=O
InChI Identifier
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChI KeyYLYBTZIQSIBWLI-UHFFFAOYSA-N