Showing metabocard for Butyl acetate (MMDBc0047669)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:36:56 UTC
Update Date2024-09-28 04:48:53 UTC
Metabolite IDMMDBc0047669
Metabolite Identification
Common NameButyl acetate
Descriptionn-Butyl acetate is a flavouring ingredient used in apple flavours. n-Butyl acetate, also known as butyl ethanoate, is an organic compound commonly used as a solvent in the production of lacquers and other products. It is also used as a synthetic fruit flavoring in foods such as candy, ice cream, cheeses, and baked goods. Butyl acetate is found in many types of fruit, where along with other chemicals it imparts characteristic flavors. Apples, especially of the Red Delicious variety, are flavored in part by this chemical. It is a colourless flammable liquid with a sweet smell of banana.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fca2e701688>


  Mrv1652307301920012D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  1  7  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fca2e701688>

HMDB0031325
     RDKit          3D
n-Butyl acetate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.2452    1.0700    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    0.2050    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    1.0620   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    0.1325   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -0.5544   -0.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112    0.0240   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -0.7715    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    1.2729   -0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    2.1125    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    0.7011    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    1.0346    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -0.5348   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -0.2901    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.7978   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    1.5756   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139   -0.5908   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    0.7507   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.7734    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -0.1817    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.8913   -0.2094 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
  6  8  2  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
  4 16  1  0
  4 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007fca2e701688>


  Mrv1652307301920012D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  1  7  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047669

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCOC(C)=O

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

> <INCHI_KEY>
DKPFZGUDAPQIHT-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.424246101642481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl acetate

> <JCHEM_LOGP>
1.2464473563333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9938118593509175

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.2864

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
butyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fca2e701688>

HMDB0031325
     RDKit          3D
n-Butyl acetate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.2452    1.0700    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    0.2050    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    1.0620   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    0.1325   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -0.5544   -0.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112    0.0240   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -0.7715    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    1.2729   -0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    2.1125    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    0.7011    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    1.0346    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -0.5348   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -0.2901    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.7978   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    1.5756   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139   -0.5908   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    0.7507   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.7734    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -0.1817    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.8913   -0.2094 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
  6  8  2  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
  4 16  1  0
  4 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
M  END
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PDB for #<Metabolite:0x00007fca2e701688>

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0      -2.667   0.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.440   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334  -0.330   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -0.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.330   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   1.980   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1                                                            
CONECT    3    8    4    5                                                  
CONECT    4    3    6                                                       
CONECT    5    3                                                            
CONECT    6    4    7                                                       
CONECT    7    1    6                                                       
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007fca2e701688>

COMPND    HMDB0031325
HETATM    1  C1  UNL     1      -2.245   1.070   1.402  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.495   0.205   0.417  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.884   1.062  -0.691  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.152   0.132  -1.634  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.851  -0.554  -0.950  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.911   0.024  -0.303  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.943  -0.771   0.407  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.029   1.273  -0.300  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.207   2.113   1.047  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.281   0.701   1.530  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.745   1.035   2.389  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.172  -0.535  -0.054  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.633  -0.290   0.927  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.240   1.798  -0.213  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.688   1.576  -1.254  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.914  -0.591  -2.008  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.239   0.751  -2.468  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.556  -1.773   0.668  1.00  0.00           H  
HETATM   19  H11 UNL     1       3.258  -0.182   1.298  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.870  -0.891  -0.209  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   18   19   20
END
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SMILES for #<Metabolite:0x00007fca2e701688>

CCCCOC(C)=O
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INCHI for #<Metabolite:0x00007fca2e701688>

InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
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Synonyms
ValueSource
1-AcetoxybutaneChEBI
1-Butyl acetateChEBI
Acetate de butyleChEBI
Acetic acid N-butyl esterChEBI
Acetic acid, butyl esterChEBI
Butyl ester OF acetic acidChEBI
Butyl ethanoateChEBI
ButylacetatChEBI
ButylazetatChEBI
CH3COO(CH2)3ch3ChEBI
Essigsaeure-N-butylesterChEBI
EssigsaeurebutylesterChEBI
N-Butyl ethanoateChEBI
1-Butyl acetic acidGenerator
Acetic acid de butyleGenerator
Acetate N-butyl esterGenerator
Acetate, butyl esterGenerator
Butyl ester OF acetateGenerator
Butyl ethanoic acidGenerator
N-Butyl ethanoic acidGenerator
N-Butyl acetic acidGenerator
N-Butyl acetateChEBI
Butyl acetic acidGenerator, HMDB
1-Butanol, acetateHMDB
1-ButylacetateHMDB
N-ButylacetateHMDB
Acetic acid butyl esterMeSH
Molecular FormulaC6H12O2
Average Mass116.1583
Monoisotopic Mass116.083729628
IUPAC Namebutyl acetate
Traditional Namebutyl acetate
CAS Registry NumberNot Available
SMILES
CCCCOC(C)=O
InChI Identifier
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
InChI KeyDKPFZGUDAPQIHT-UHFFFAOYSA-N