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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:55 UTC
Update Date2019-07-23 06:11:06 UTC
HMDB IDHMDB0032460
Secondary Accession Numbers
  • HMDB32460
Metabolite Identification
Common Name4-Pentenyl acetate
Description4-Pentenyl acetate, also known as 5-acetoxy-1-pentene or CH3C(O)O(CH2)3ch=ch2, 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). 4-Pentenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Pentenyl acetate is an acrylate, cooked, and green tasting compound. Outside of the human body,. An acetate ester of pent-4-en-1-ol.
Structure
Data?1563862266
Synonyms
ValueSource
5-Acetoxy-1-penteneChEBI
4-Pentenyl acetic acidGenerator
4-Penten-1-ol acetateHMDB
4-Penten-1-yl acetateHMDB
CH3C(O)O(CH2)3CH=ch2HMDB
Pent-4-ene-1-yl acetateHMDB
4-Penten-1-yl acetic acidGenerator
Chemical FormulaC7H12O2
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
IUPAC Namepent-4-en-1-yl acetate
Traditional Name4-penten-1-yl acetate
CAS Registry Number1576-85-8
SMILES
CC(=O)OCCCC=C
InChI Identifier
InChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3
InChI KeyLVHDNIMNOMRZMF-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 Descriptors
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.21 g/LALOGPS
logP1.93ALOGPS
logP1.39ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.93 m³·mol⁻¹ChemAxon
Polarizability14.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-25a2dd53613ddfabc4f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5900000000-f1303beb6cc85e7af121Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9200000000-7b64d9ccb45e606ad61eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-b96dcf1a68a1fc45f662Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-7900000000-c38485314a1a91d2f922Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9200000000-443b8e97d0dfd99c392cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-566f7a73d6cf96ec8fd5Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB010037
KNApSAcK IDNot Available
Chemspider ID66710
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74096
PDB IDNot Available
ChEBI ID87515
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .