Record Information
Version1.0
Creation date2018-05-02 12:40:14 UTC
Update date2018-05-04 14:16:31 UTC
FoodComEx IDPC001207
FoodDB RecordFDB008052
Chemical Information
NameMethyl heptanoate
DescriptionFlavouring agent. Methyl heptanoate is found in pepper (spice) and pepper (c. frutescens).
CAS Number106-73-0
Structure
Thumb
Synonyms
SynonymSource
FEMA 2705db_source
Heptanoic acid methyl esterbiospider
Heptanoic acid, methyl esterbiospider
Methyl enanthatebiospider
Methyl ester of heptanoic acidbiospider
Methyl heptanoatedb_source
Methyl heptoatebiospider
Methyl heptylatebiospider
Methyl n-heptanoatebiospider
Methyl n-heptylatebiospider
Methyl oenanthylatebiospider
Chemical FormulaC8H16O2
IUPAC namemethyl heptanoate
InChI IdentifierInChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
InChI KeyXNCNNDVCAUWAIT-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC(=O)OC
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty acid methyl esters. These 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 DescriptorsNot Available
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointFp -55.8°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 U098
Toronto Research Chemicals H998465