Show more...
Record Information
Version2.0
Created at2022-09-02 13:11:48 UTC
Updated at2022-09-02 13:11:48 UTC
NP-MRD IDNP0156040
Secondary Accession NumbersNone
Natural Product Identification
Common Nameallyl valerate
DescriptionAllyl valerate, also known as allyl pentanoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Allyl valerate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Allyl valerate is a pineapple tasting compound. allyl valerate is found in Heracleum dissectum. Outside of the human body,.
Structure
Thumb
Synonyms
ValueSource
Allyl valeric acidGenerator
Allyl pentanoateHMDB
Pentanoic acid, 2-propenyl esterHMDB
Chemical FormulaC8H14O2
Average Mass142.1956 Da
Monoisotopic Mass142.09938 Da
IUPAC Nameprop-2-en-1-yl pentanoate
Traditional Nameprop-2-en-1-yl pentanoate
CAS Registry NumberNot Available
SMILES
CCCCC(=O)OCC=C
InChI Identifier
InChI=1S/C8H14O2/c1-3-5-6-8(9)10-7-4-2/h4H,2-3,5-7H2,1H3
InChI KeyPWYXVVREDGESBB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Heracleum dissectumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP2.5ALOGPS
logP2.24ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.4 m³·mol⁻¹ChemAxon
Polarizability16.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032164
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008916
KNApSAcK IDNot Available
Chemspider ID72797
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80606
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]