Record Information
Version1.0
Creation date2018-05-02 12:38:50 UTC
Update date2018-05-04 14:20:16 UTC
FoodComEx IDPC001205
FoodDB RecordFDB012084
Chemical Information
NameMethyl butyrate
DescriptionFound in many fruits, e.g. apple juice, apricot, blackberry, nectarine etc., also present in cheeses, butter, milk, white wine, coffee and black tea. Flavouring ingredient
CAS Number623-42-7
Structure
Thumb
Synonyms
SynonymSource
Butanoic acid, methyl esterbiospider
Butyrate methyl esterGenerator
Butyric acid, methyl esterbiospider
Methyl butanoatebiospider
Methyl butyratedb_source
Methyl ester of butanoic acidbiospider
Methyl n-butanoatebiospider
Methyl n-butyratemanual
n-Butyric acid methyl esterbiospider
Chemical FormulaC5H10O2
IUPAC namemethyl butanoate
InChI IdentifierInChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
InChI KeyUUIQMZJEGPQKFD-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OC
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
Chemical Taxonomy
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 Parents
Substituents
  • Fatty acid methyl ester
  • Methyl 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 Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP1.29HANSCH,C ET AL. (1995)
Experimental Water Solubility15 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting PointMp -95°DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 2 ml
Delivery Time2 weeks
Storage Formliquid
Storage Conditions-18°C
StabilityNot Available
Purityunknown
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Augustin ScalbertInternational Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372scalberta@iarc.fr
Commercial Vendors
AKSci 8838AJ
Toronto Research Chemicals M295045