Back to Compounds

Showing Compound Methyl cyclohexanecarboxylate (FDB003407)

Record Information
Version1.0
Creation date2010-04-08 22:05:47 UTC
Update date2015-07-20 21:55:02 UTC
Primary IDFDB003407
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl cyclohexanecarboxylate
DescriptionMethyl cyclohexanecarboxylate, also known as fema 3568 or hexahydrobenzoic acid methyl ester, belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl cyclohexanecarboxylate is a berry, estery, and fruity tasting compound. Based on a literature review very few articles have been published on Methyl cyclohexanecarboxylate.
CAS Number4630-82-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Cyclohexanecarboxylic acid methyl esterChEBI
Cyclohexanecarboxylic acid, methyl esterChEBI
FEMA 3568ChEBI
Hexahydrobenzoic acid methyl esterChEBI
Methyl cyclohexanoateChEBI
Methyl cyclohexylcarboxylateChEBI
Methyl cyclohexylformateChEBI
Methyl ester OF cyclohexanecarboxylic acidChEBI
Methyl hexahydrobenzoateChEBI
Cyclohexanecarboxylate methyl esterGenerator
Cyclohexanecarboxylate, methyl esterGenerator
Hexahydrobenzoate methyl esterGenerator
Methyl cyclohexanoic acidGenerator
Methyl cyclohexylcarboxylic acidGenerator
Methyl cyclohexylformic acidGenerator
Methyl ester OF cyclohexanecarboxylateGenerator
Methyl hexahydrobenzoic acidGenerator
Methyl cyclohexanecarboxylic acidGenerator
Methyl cyclohexanecarboxylatebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.55 g/LALOGPS
logP1.85ALOGPS
logP2.04ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.62 m³·mol⁻¹ChemAxon
Polarizability16.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14O2
IUPAC namemethyl cyclohexanecarboxylate
InChI IdentifierInChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChI KeyZQWPRMPSCMSAJU-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)C1CCCCC1
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
Classification
Description Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentMethyl esters
Alternative Parents
Substituents
  • Methyl ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.57%; H 9.92%; O 22.50%DFC
Melting PointNot Available
Boiling PointBp15 73°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.99DFC
Refractive Indexn20D 1.4433DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSMethyl cyclohexanecarboxylate, non-derivatized, GC-MS Spectrumsplash10-0bu9-9300000000-4e253eb261ff28940df3Spectrum
GC-MSMethyl cyclohexanecarboxylate, non-derivatized, GC-MS Spectrumsplash10-0bu9-9300000000-4e253eb261ff28940df3Spectrum
Predicted GC-MSMethyl cyclohexanecarboxylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001l-9300000000-3b8580be3f4f87a8f092Spectrum
Predicted GC-MSMethyl cyclohexanecarboxylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-7c75d866855dfdd9025a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-5900000000-5335c262f7c3be73354c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9000000000-fa98ac655b4ed1289fd72016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-8a6427304754d4261dee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-864d5c832117c911b41c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-9500000000-2bddacfd6c82635ad3b32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-7900000000-7e734b8c3b037d47e8782021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-5b2dd29e128fa30662df2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053u-9000000000-1c735930e6304af3c93e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-79021d3c77ca4f42cfb62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-dbe4e092e45176c958f42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0550-8900000000-f1face1dec9c6886bbc42021-09-24View Spectrum
NMRNot Available
ChemSpider ID19536
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID20748
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31343
CRC / DFC (Dictionary of Food Compounds) IDCXX15-R:CXX17-T
EAFUS ID2296
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID4630-82-4
GoodScent IDrw1028511
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
Flavours
FlavorCitations
fruit
  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
ester
  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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
estery
  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.
milk
  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