Record Information
Version1.0
Creation date2010-04-08 22:08:14 UTC
Update date2018-05-29 18:27:26 UTC
Primary IDFDB008751
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl 3-methylbutanoate
DescriptionPropyl 3-methylbutanoate is used in fruit flavouring. It is found in milk and milk products and fruits.
CAS Number557-00-6
Structure
Thumb
Synonyms
SynonymSource
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
3-methylbutanoic acid, propyl esterbiospider
Butanoic acid, 3-methyl-, propyl ester (9CI)biospider
N-propyl iso-valeratebiospider
Propyl 3-methylbutanoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility1.75 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H16O2
IUPAC namepropyl 3-methylbutanoate
InChI IdentifierInChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3
InChI KeyLSJMDWFAADPNAX-UHFFFAOYSA-N
Isomeric SMILESCCCOC(=O)CC(C)C
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
Classification
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
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.63%; H 11.18%; O 22.19%DFC
Melting PointNot Available
Boiling PointBp 156°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.86DFC
Refractive Indexn20D 1.3955DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01p6-9100000000-003d976dae1bca2f64efView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01p6-9100000000-003d976dae1bca2f64efView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4u-9000000000-4baddea6a55f169e1e87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-7900000000-3f768bc7f070ec9d6709View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-3a6aed2a6344539743baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-9a547551ac43d93565cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-8900000000-bf29e0e3fd133a694f30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgl-9500000000-e27e8721e3e23825ce14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9000000000-af910ac93a4aa11c1ecdView in MoNA
ChemSpider ID10703
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11176
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32047
CRC / DFC (Dictionary of Food Compounds) IDBZM14-Q:DVO98-W
EAFUS ID3225
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034201
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
bitter
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference