Record Information
Version1.0
Creation date2010-04-08 22:08:14 UTC
Update date2018-05-28 23:19:32 UTC
Primary IDFDB008750
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopropyl 3-methylbutanoate
DescriptionIt is used in pineapple fruit flavouring.
CAS Number32665-23-9
Structure
Thumb
Synonyms
SynonymSource
Isopropyl 3-methylbutanoic acidGenerator
1-Methylethyl 3-methylbutanoateHMDB
9-HeptacosanoneHMDB
Butanoic acid, 3-methyl-, 1-methylethyl esterHMDB
FEMA 2961HMDB
Iso-propyl iso-valerateHMDB
Isopropyl 3-methylbutyrateHMDB
Isopropyl isopentanoateHMDB
Isopropyl isovalerateHMDB
Isopropyl isovalianateHMDB
Isovaleric acid, isopropyl esterHMDB
9-heptacosanonebiospider
Isopropyl 3-methylbutanoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility2 g/LALOGPS
logP2.56ALOGPS
logP2.13ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.36 m³·mol⁻¹ChemAxon
Polarizability17.03 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H16O2
IUPAC namepropan-2-yl 3-methylbutanoate
InChI IdentifierInChI=1S/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3
InChI KeyZOIRKXLFEHOVER-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(=O)OC(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
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 145°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd17 0.85DFC
Refractive Indexn25D 1.3938DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052o-9100000000-69318c84256abc619c08View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052o-9100000000-69318c84256abc619c08View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9100000000-ef1d413238897226140aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-7900000000-f176b33d44653f88c557View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p6-9100000000-e33ace89dbd530c6ccfdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-95b11f94ffca3a1be407View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-6900000000-f3bd563cef41749f2a39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-9f85a22d33a5606e39f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-68704a3cb8bfd0b0f3c2View in MoNA
ChemSpider ID55775
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61914
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32046
CRC / DFC (Dictionary of Food Compounds) IDBZM14-Q:DVO97-V
EAFUS ID1923
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034211
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
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  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