Record Information
Version1.0
Creation date2010-04-08 22:04:55 UTC
Update date2018-05-29 18:26:46 UTC
Primary IDFDB001325
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl 3-methylbutanoate
DescriptionMethyl 3-methylbutanoate is a flavouring ingredient, it has a pungent apple-like odour. It is found in fruits of apple, banana, bilberry, wild blueberry, melon, pineapple, strawberry, and some Florida oranges. It is also found in peas, peppermint oil and gruyere de comte cheese.
CAS Number556-24-1
Structure
Thumb
Synonyms
SynonymSource
Methyl 3-methylbutanoic acidGenerator
3-Methyl-2-oxobutanoic acidHMDB
3-Methylbutanoic acid methyl esterHMDB
Butanoic acid, 3-methyl-, methyl esterHMDB
FEMA 2753HMDB
Isovaleric acid, methyl esterHMDB
Methyl 3-methylbutyrateHMDB
Methyl isopentanoateHMDB
Methyl isovalerateHMDB
Methyl isovalerianateHMDB
Methyl 3-methylbutanoatedb_source
Methyl isovalerate [UN2400] [Flammable liquid]biospider
Predicted Properties
PropertyValueSource
Water Solubility8.75 g/LALOGPS
logP1.62ALOGPS
logP1.35ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.19 m³·mol⁻¹ChemAxon
Polarizability12.98 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12O2
IUPAC namemethyl 3-methylbutanoate
InChI IdentifierInChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
InChI KeyOQAGVSWESNCJJT-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)CC(C)C
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
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 62.04%; H 10.41%; O 27.55%DFC
Melting PointNot Available
Boiling PointBp 116-117°DFC
Experimental Water SolubilityNot Available
Experimental logP1.82HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.88DFC
Refractive Indexn20D 1.3927DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11160
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30027
CRC / DFC (Dictionary of Food Compounds) IDBZM14-Q:BZM15-R
EAFUS ID2380
Dr. Duke IDMETHYL-ISOVALERATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID556-24-1
GoodScent IDrw1021171
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 / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
apple
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strong
  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.
pineapple
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).