Showing Compound Card for Methyl heptanoate (CDB000638)

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Record Information
Version1.0
Created at2020-03-19 00:48:04 UTC
Updated at2020-12-07 19:07:36 UTC
CannabisDB IDCDB000638
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethyl heptanoate
DescriptionMethyl heptanoate 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. Fatty acid methyl esters are used to produce detergents and biodiesel. In fact, most of the molecules in biodiesel are fatty acid methyl esters, usually obtained from vegetable oils by transesterification. Methyl heptanoate is a very hydrophobic molecule, practically insoluble in water. Methyl heptanoate is a sweet, berry, and floral tasting compound. Methyl heptanoate has been detected in several different foods, such as asian pears, evergreen blackberries, pepper (C. frutescens), and pepper (spice). Methyl heptanoate has also been reported to be a volatile component in cannabis samples (PMID: 26657499 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl heptanoic acidGenerator
FEMA 2705HMDB
Heptanoic acid methyl esterHMDB
Heptanoic acid, methyl esterHMDB
Methyl enanthateHMDB
Methyl ester OF heptanoic acidHMDB
Methyl heptoateHMDB
Methyl heptylateHMDB
Methyl N-heptanoateHMDB
Methyl N-heptylateHMDB
Methyl oenanthylateHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.21
Monoisotopic Molecular Weight144.115
IUPAC Namemethyl heptanoate
Traditional Namemethyl heptanoate
CAS Registry Number106-73-0
SMILES
CCCCCCC(=O)OC
InChI Identifier
InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
InChI KeyXNCNNDVCAUWAIT-UHFFFAOYSA-N
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-55.8 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.96ALOGPS
logP2.4ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.44 m³·mol⁻¹ChemAxon
Polarizability17.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSMethyl heptanoate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-b22b78ab2aec3bc4e207Spectrum
GC-MSMethyl heptanoate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-c75583daf34e71035579Spectrum
GC-MSMethyl heptanoate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-b22b78ab2aec3bc4e207Spectrum
GC-MSMethyl heptanoate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-c75583daf34e71035579Spectrum
Predicted GC-MSMethyl heptanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6u-9100000000-3d71715e426d30dfd62aSpectrum
Predicted GC-MSMethyl heptanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl heptanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-1900000000-d21d6d1d3d8eb3f1b31f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vk-9700000000-9e5b76a34abb73e455e12016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-3df96252580a90b97bd62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-c2764aad4a13fcc811092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-2900000000-79407d36c429d09551722016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-0e5b8294f66b88d6ccac2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4m-9100000000-377a0b2d82d2cccb9a622021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-656fd6b103afeea871252021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-6ad9cff9fd9d902bcb552021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-44f5299f341b91b4dcfa2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-7900000000-d3c720f6d6bcefe886932021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-3cf47989d22fc28a49292021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
Receptors
Protein NameGene NameLocusUniprot IDDetails
Taste receptor type 1 member 3TAS1R31p36.33Q7RTX0 details
Taste receptor type 1 member 2TAS1R21p36.13Q8TE23 details
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031478
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008052
KNApSAcK IDC00053481
Chemspider ID7538
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7826
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]