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Showing metabocard for Ethenyl acetate (HMDB0031209)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:38 UTC
Update Date2023-02-21 17:20:03 UTC
HMDB IDHMDB0031209
Secondary Accession Numbers
  • HMDB31209
Metabolite Identification
Common NameEthenyl acetate
DescriptionEthenyl acetate, also known as 1-acetoxyethylene or vinyl ethanoate, belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group. Ethenyl acetate is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review very few articles have been published on Ethenyl acetate.
Structure
Data?1677000003
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031209 (Ethenyl acetate)


  Mrv1652305271900112D          

  6  5  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031209 (Ethenyl acetate)

HMDB0031209
     RDKit          3D
Ethenyl acetate
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.4967    0.6788    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -0.1380   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    0.3318    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -0.4712   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -0.0250   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -1.6237   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    1.6854    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.3695    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.1224   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.4497   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.8830    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.7482    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
M  END
Download

3D SDF for HMDB0031209 (Ethenyl acetate)


  Mrv1652305271900112D          

  6  5  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031209

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3

> <INCHI_KEY>
XTXRWKRVRITETP-UHFFFAOYSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.0892

> <EXACT_MASS>
86.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.570891056556807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethenyl acetate

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.42722274166666663

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.115731896678664

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
21.105000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031209 (Ethenyl acetate)

HMDB0031209
     RDKit          3D
Ethenyl acetate
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.4967    0.6788    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -0.1380   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    0.3318    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -0.4712   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -0.0250   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -1.6237   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    1.6854    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.3695    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.1224   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.4497   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.8830    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.7482    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
M  END
Download

PDB for HMDB0031209 (Ethenyl acetate)

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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    6                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
Download

3D PDB for HMDB0031209 (Ethenyl acetate)

COMPND    HMDB0031209
HETATM    1  C1  UNL     1      -2.497   0.679   0.293  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.502  -0.138  -0.013  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.201   0.332   0.123  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.890  -0.471  -0.181  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.290  -0.025  -0.056  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.669  -1.624  -0.579  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.325   1.685   0.641  1.00  0.00           H  
HETATM    8  H2  UNL     1      -3.532   0.370   0.208  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.696  -1.122  -0.353  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.582   0.450  -1.024  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.904  -0.883   0.218  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.418   0.748   0.721  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    9
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   10   11   12
END
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SMILES for HMDB0031209 (Ethenyl acetate)

CC(=O)OC=C
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INCHI for HMDB0031209 (Ethenyl acetate)

InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-AcetoxyethyleneChEBI
Acetic acid ethenyl esterChEBI
Acetic acid vinyl esterChEBI
AcetoxyetheneChEBI
EssigsaeurevinylesterChEBI
Ethenyl ethanoateChEBI
Vinyl ethanoateChEBI
VinylacetatChEBI
VinylazetatChEBI
Acetate ethenyl esterGenerator
Acetate vinyl esterGenerator
Ethenyl ethanoic acidGenerator
Vinyl ethanoic acidGenerator
Ethenyl acetic acidGenerator
CH3CO2CH=ch2HMDB
Ethenyl acetate, 9ciHMDB
Everflex 81lHMDB
Unocal 76 res 6206HMDB
Unocal 76 res S-55HMDB
VACHMDB
VinileHMDB
Vinnapas a 50HMDB
Vinyl acetateHMDB
Vinyl ester OF acetic acidHMDB
VinyleHMDB
Vinyl acetic acidGenerator
Polyvinyl acetic acidGenerator
Chemical FormulaC4H6O2
Average Molecular Weight86.0892
Monoisotopic Molecular Weight86.036779436
IUPAC Nameethenyl acetate
Traditional Namevinyl acetate
CAS Registry Number108-05-4
SMILES
CC(=O)OC=C
InChI Identifier
InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3
InChI KeyXTXRWKRVRITETP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentEnol esters
Alternative Parents
Substituents
  • Enol ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-100 °CNot Available
Boiling Point72.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility20 mg/mL at 20 °CNot Available
LogP0.73Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility65.3 g/LALOGPS
logP0.83ALOGPS
logP0.43ChemAxon
logS-0.12ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity21.1 m³·mol⁻¹ChemAxon
Polarizability8.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+115.91831661259
DarkChem[M-H]-109.93531661259
DeepCCS[M+H]+116.03330932474
DeepCCS[M-H]-113.87630932474
DeepCCS[M-2H]-149.66130932474
DeepCCS[M+Na]+124.21730932474
AllCCS[M+H]+123.732859911
AllCCS[M+H-H2O]+119.332859911
AllCCS[M+NH4]+127.832859911
AllCCS[M+Na]+129.032859911
AllCCS[M-H]-125.132859911
AllCCS[M+Na-2H]-129.832859911
AllCCS[M+HCOO]-135.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethenyl acetateCC(=O)OC=C967.5Standard polar33892256
Ethenyl acetateCC(=O)OC=C607.0Standard non polar33892256
Ethenyl acetateCC(=O)OC=C627.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-822a98d017022e0d38382017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-822a98d017022e0d38382018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-efacbe718d07a50f11e22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethenyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-56392ad33ca543d33d882014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethenyl acetate 10V, Positive-QTOFsplash10-000i-9000000000-d776c53a3326ee70036f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethenyl acetate 20V, Positive-QTOFsplash10-000j-9000000000-4f9f09bebb037ead25962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethenyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-4857aaa8b1d9549757612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethenyl acetate 10V, Negative-QTOFsplash10-000i-9000000000-78aa34f58b412b0f8a682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethenyl acetate 20V, Negative-QTOFsplash10-000l-9000000000-319f0beb68805dd151ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethenyl acetate 40V, Negative-QTOFsplash10-052f-9000000000-3f182f981ecef4fccacd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethenyl acetate 10V, Negative-QTOFsplash10-052u-9000000000-55c887457fca16fe95372021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethenyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethenyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-8dffcb2ec574f759bccc2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethenyl acetate 10V, Positive-QTOFsplash10-0007-9000000000-9db6245185c535efb6f92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethenyl acetate 20V, Positive-QTOFsplash10-0006-9000000000-65cd2a9c556e657f8c102021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethenyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-98a0bebf5c7f9fa794e22021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010112
KNApSAcK IDNot Available
Chemspider ID7616
KEGG Compound IDC19309
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVinyl acetate
METLIN IDNot Available
PubChem Compound7904
PDB IDNot Available
ChEBI ID46916
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1296701
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .