Record Information
Version1.0
Creation date2010-04-08 22:11:39 UTC
Update date2018-01-23 19:38:58 UTC
Primary IDFDB015096
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl 4-methylpentanoate
DescriptionPresent in pineapple. Flavouring ingredient with a sweet, pineapple-like flavour. Methyl 4-methylpentanoate is found in fruits.
CAS Number2412-80-8
Structure
Thumb
Synonyms
SynonymSource
Methyl 4-methylpentanoic acidGenerator
4-Methylpentanoic acid methyl esterHMDB
4-Methylvaleric acid, methyl esterHMDB
FEMA 2721HMDB
Methyl 4-methylvalerateHMDB
Methyl isobutylacetateHMDB
Methyl isocaproateHMDB
Pentanoic acid, 4-methyl-, methyl esterHMDB
Valeric acid, 4-methyl-, methyl esterHMDB
Methyl 4-methylpentanoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility2.49 g/LALOGPS
logP2.27ALOGPS
logP1.8ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.79 m³·mol⁻¹ChemAxon
Polarizability15.18 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14O2
IUPAC namemethyl 4-methylpentanoate
InChI IdentifierInChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
InChI KeyKBCOVKHULBZKNY-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)CCC(C)C
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
Classification
Description belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.58%; H 10.84%; O 24.58%DFC
Melting PointNot Available
Boiling PointBp 142-143°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-26c92ebda5494e72a9d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-9600000000-533201bf0bab64ca1d9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053s-9300000000-b30fc4b63065cd9f5637View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-ba62f408e1561f077ddfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-cd03bd3616e6502ef72dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9600000000-71cabfc52b978876860aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-30245e06e3021b205028View in MoNA
ChemSpider ID16113
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID17008
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36238
CRC / DFC (Dictionary of Food Compounds) IDDDM88-N:JYC55-I
EAFUS ID2409
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference