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Record Information
Version2.0
Created at2022-09-04 10:42:57 UTC
Updated at2022-09-04 10:42:58 UTC
NP-MRD IDNP0193309
Secondary Accession NumbersNone
Natural Product Identification
Common Namepropyl isovalerate
DescriptionPropyl 3-methylbutanoate, also known as fema 2960 or N-propyl iso-valerate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Propyl 3-methylbutanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Propyl 3-methylbutanoate is a sweet, apple, and bitter tasting compound. Outside of the human body, Propyl 3-methylbutanoate has been detected, but not quantified in, fruits and milk and milk products. This could make propyl 3-methylbutanoate a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
Propyl 3-methylbutanoic acidGenerator
3-Methylbutanoic acid, propyl esterHMDB
Butanoic acid, 3-methyl-, propyl esterHMDB
Butanoic acid, 3-methyl-, propyl ester (9ci)HMDB
FEMA 2960HMDB
Isovaleric acid, propyl esterHMDB
N-Propyl iso-valerateHMDB
Propyl 3-methylbutyrateHMDB
Propyl isopentanoateHMDB
Propyl isovalerateHMDB
Propyl isovalerianateHMDB
Chemical FormulaC8H16O2
Average Mass144.2114 Da
Monoisotopic Mass144.11503 Da
IUPAC Namepropyl 3-methylbutanoate
Traditional Namepropyl isovalerate
CAS Registry NumberNot Available
SMILES
CCCOC(=O)CC(C)C
InChI Identifier
InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3
InChI KeyLSJMDWFAADPNAX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP2.63ALOGPS
logP2.23ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.46 m³·mol⁻¹ChemAxon
Polarizability17.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032047
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008751
KNApSAcK IDNot Available
Chemspider ID10703
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11176
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]