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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:15:55 UTC
Update Date2019-07-23 06:34:38 UTC
HMDB IDHMDB0041572
Secondary Accession Numbers
  • HMDB41572
Metabolite Identification
Common Name3-Ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl acetate
Description3-Ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl 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). 3-Ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863678
Synonyms
ValueSource
3-Ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl acetic acidGenerator
Chemical FormulaC12H20O3
Average Molecular Weight212.2854
Monoisotopic Molecular Weight212.141244506
IUPAC Name3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl acetate
Traditional Name3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl acetate
CAS Registry Number79507-90-7
SMILES
CC(=O)OC(C)(C)C(C=C)C(O)C(C)=C
InChI Identifier
InChI=1S/C12H20O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10-11,14H,1-2H2,3-6H3
InChI KeyNONPMXXPXAQDJV-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
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

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 Solubility0.97 g/LALOGPS
logP2.17ALOGPS
logP1.64ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)14.23ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity59.8 m³·mol⁻¹ChemAxon
Polarizability23.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9200000000-c48a064cb181019cba56Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9720000000-baa57a622eaca2f11eceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01vk-1930000000-628fa4d3245971652e80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uka-4900000000-a08262759e3bb84d0d00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pi9-9300000000-a526538a1f9ade7614b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-2980000000-8e1ea4266cdb18724e7aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0mi6-5920000000-cb90e1d76c60efb5d79dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9200000000-686052bd56750f190cdfSpectrum
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 IDFDB021563
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound121015983
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .