Showing metabocard for Ethyl butanoate (MMDBc0033431)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:18 UTC
Update Date2024-09-27 23:42:01 UTC
Metabolite IDMMDBc0033431
Metabolite Identification
Common NameEthyl butanoate
DescriptionEthyl butyrate, also known as ethyl butanoate, or butyric ether, is an ester with the chemical formula CH3CH2CH2COOCH2CH3, with one oxygen having a double bond. It is soluble in propylene glycol, paraffin oil and kerosene. Ethyl butyrate is present in many fruits e.g. apple, apricot, banana, plum, tangerine etc. Ethyl butyrate is a flavouring ingredient and it can be synthesized by reacting ethanol and butyric acid. This is a condensation reaction, meaning water is produced in the reaction as a byproduct.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92392c3ee0>


  Mrv1652305271900112D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.2227    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f92392c3ee0>

HMDB0033889
     RDKit          3D
Ethyl butyrate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.4569    0.0578   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    0.3387   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -0.2297    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    0.0719    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    1.2460    0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.8255   -0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.4281   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    0.0547    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    0.7733   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -1.0019   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    0.1706    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    1.4184   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.1585   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.2804    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -1.2887    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    0.3675   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -1.3412   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -0.0275    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -0.5975    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    1.1193    0.4632 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f92392c3ee0>


  Mrv1652305271900112D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.2227    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033431

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3

> <INCHI_KEY>
OBNCKNCVKJNDBV-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.242371345550172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl butanoate

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.4244608083333332

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032015147854505

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.389300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl butyrate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f92392c3ee0>

HMDB0033889
     RDKit          3D
Ethyl butyrate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.4569    0.0578   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    0.3387   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -0.2297    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    0.0719    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    1.2460    0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.8255   -0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.4281   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    0.0547    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    0.7733   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -1.0019   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    0.1706    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    1.4184   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.1585   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.2804    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -1.2887    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    0.3675   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -1.3412   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -0.0275    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -0.5975    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    1.1193    0.4632 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for #<Metabolite:0x00007f92392c3ee0>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       3.286   2.282   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   3.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   2.282   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   3.052   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.287   4.592   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.621   2.282   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.955   3.052   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   2.282   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007f92392c3ee0>

COMPND    HMDB0033889
HETATM    1  C1  UNL     1      -3.457   0.058  -0.132  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.013   0.339  -0.529  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.060  -0.230   0.515  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.317   0.072   0.078  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.757   1.246   0.254  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.173  -0.826  -0.511  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.488  -0.428  -0.896  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.301   0.055   0.269  1.00  0.00           C  
HETATM    9  H1  UNL     1      -4.154   0.773  -0.594  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.665  -1.002  -0.393  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.547   0.171   0.986  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.907   1.418  -0.660  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.796  -0.158  -1.515  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.224   0.280   1.475  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.277  -1.289   0.644  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.469   0.367  -1.663  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.961  -1.341  -1.329  1.00  0.00           H  
HETATM   18  H10 UNL     1       4.385  -0.028   0.001  1.00  0.00           H  
HETATM   19  H11 UNL     1       3.163  -0.597   1.153  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.087   1.119   0.463  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   16   17
CONECT    8   18   19   20
END
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SMILES for #<Metabolite:0x00007f92392c3ee0>

CCCC(=O)OCC
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INCHI for #<Metabolite:0x00007f92392c3ee0>

InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
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Synonyms
ValueSource
Butanoic acid ethyl esterChEBI
Butyric acid ethyl esterChEBI
Ethyl 1-butyrateChEBI
Ethyl butanoateChEBI
Ethyl ester OF butanoic acidChEBI
Ethyl N-butanoateChEBI
Ethyl N-butyrateChEBI
N-Butyric acid ethyl esterChEBI
Butanoate ethyl esterGenerator
Butyrate ethyl esterGenerator
Ethyl 1-butyric acidGenerator
Ethyl butanoic acidGenerator
Ethyl ester OF butanoateGenerator
Ethyl N-butanoic acidGenerator
Ethyl N-butyric acidGenerator
N-Butyrate ethyl esterGenerator
Ethyl butyric acidGenerator
Butyric esterHMDB
Butyric etherHMDB
FEMA 2427HMDB
Molecular FormulaC6H12O2
Average Mass116.1583
Monoisotopic Mass116.083729628
IUPAC Nameethyl butanoate
Traditional Nameethyl butyrate
CAS Registry Number105-54-4
SMILES
CCCC(=O)OCC
InChI Identifier
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
InChI KeyOBNCKNCVKJNDBV-UHFFFAOYSA-N