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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:37 UTC
Update Date2021-10-13 05:58:43 UTC
HMDB IDHMDB0029314
Secondary Accession Numbers
  • HMDB29314
Metabolite Identification
Common NameIsopentenyl acetate
DescriptionIsopentenyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Isopentenyl acetate is a sweet, balsam, and banana tasting compound. Isopentenyl acetate has been detected, but not quantified in, asian pears (Pyrus pyrifolia) and fats and oils. This could make isopentenyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isopentenyl acetate.
Structure
Data?1582753401
Synonyms
ValueSource
Isopentenyl acetic acidGenerator
3-Methyl-2-buten-1-yl acetateMeSH
2-Buten-1-ol, 3-methyl-, 1-acetateHMDB
2-Buten-1-ol, 3-methyl-, acetateHMDB
3,3-Dimethyl allyl acetateHMDB
3,3-Dimethylallyl acetateHMDB
3-Methyl, but-2-enyl acetateHMDB
3-Methyl-2-buten-1-ol acetateHMDB
3-Methyl-2-buten-1-ol, acetateHMDB
3-Methyl-2-butenyl acetateHMDB
3-Methyl-but-2-en-1-yl acetateHMDB
Dimethylallyl acetateHMDB
Isopent-2-enyl acetateHMDB
Prenyl acetateHMDB
3-Methylbut-2-en-1-yl acetic acidGenerator
Prenyl acetic acidGenerator
Chemical FormulaC7H12O2
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
IUPAC Name3-methylbut-2-en-1-yl acetate
Traditional Name3-methylbut-2-en-1-yl acetate
CAS Registry Number1191-16-8
SMILES
CC(C)=CCOC(C)=O
InChI Identifier
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
InChI KeyXXIKYCPRDXIMQM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point151.00 to 152.00 °C. @ 752.00 mm HgThe Good Scents Company Information System
Water Solubility1289 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.650The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.66 g/LALOGPS
logP10(1.8) g/LALOGPS
logP10(1.28) g/LChemAxon
logS10(-1.2) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.53 m³·mol⁻¹ChemAxon
Polarizability14.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.66431661259
DarkChem[M-H]-124.27831661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isopentenyl acetate EI-B (Non-derivatized)splash10-014l-9000000000-d42ea79643d21b0c39172017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopentenyl acetate EI-B (Non-derivatized)splash10-014l-9000000000-d42ea79643d21b0c39172018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopentenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-418d4d87dc6031d370652017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopentenyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopentenyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenyl acetate 10V, Positive-QTOFsplash10-00or-8900000000-7eea7a1d2a2b2118e01a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenyl acetate 20V, Positive-QTOFsplash10-014i-9000000000-09c38060beda491a45ad2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenyl acetate 40V, Positive-QTOFsplash10-0gbc-9000000000-531061453301a4b8c6472016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenyl acetate 10V, Negative-QTOFsplash10-004i-9800000000-3c80de8c9afadf0caee62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenyl acetate 20V, Negative-QTOFsplash10-0a4i-9100000000-30df5265a4007606aa112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-49c2b5e163c289d8c9002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenyl acetate 10V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-57efb85ba2c5a7c82d4c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenyl acetate 10V, Positive-QTOFsplash10-014i-9000000000-d169bfbf118ec1310d592021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenyl acetate 20V, Positive-QTOFsplash10-014i-9000000000-ab8bc64987bb91743e842021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-a04a1891e83820c79bf02021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000373
KNApSAcK IDNot Available
Chemspider ID13834
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14489
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015091
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .