Record Information
Version1.0
Creation date2010-04-08 22:05:36 UTC
Update date2019-11-26 02:58:16 UTC
Primary IDFDB002985
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyclohexaneundecanoic acid
DescriptionCyclohexaneundecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on Cyclohexaneundecanoic acid.
CAS Number4277-62-7
Structure
Thumb
Synonyms
SynonymSource
CyclohexaneundecanoateGenerator
Omega-cyclohexylundecanoic acidMeSH
11-Cyclohexylundecanoic acidHMDB
Cyclohexylundecanoic acidHMDB
Cyclohexaneundecanoic acidKEGG
11-CyclohexylundecanoateGenerator
omega-Cyclohexylundecanoic acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00017 g/LALOGPS
logP7.3ALOGPS
logP6.08ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity79.83 m³·mol⁻¹ChemAxon
Polarizability35.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H32O2
IUPAC name11-cyclohexylundecanoic acid
InChI IdentifierInChI=1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)
InChI KeyWFTPSUGFEZHCGU-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCCCCCCCCCC1CCCCC1
Average Molecular Weight268.4348
Monoisotopic Molecular Weight268.240230268
Classification
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Carbocyclic fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.06%; H 12.01%; O 11.92%DFC
Melting PointMp 55.4-56.6°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCyclohexaneundecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-003u-6920000000-0a90ee737e6f6ed04b7fSpectrum
Predicted GC-MSCyclohexaneundecanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00gi-9740000000-b3f11988f81d4232db49Spectrum
Predicted GC-MSCyclohexaneundecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-a781255fdf48124a2ca0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-107j-5690000000-f6049e66f75536e40535Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06uv-7920000000-06e0999ef4e7a02dd360Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-160cafd6bb10272fb0b9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-1090000000-3193e5c508d276cdd148Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9330000000-888ab17af29346972dc6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uyi-2190000000-b89119b0b8ec2214a690Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kuv-9530000000-4542f83e762a9b1204d9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0532-9100000000-915adb9e18a67d0bc3efSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-2e0b01048ab8e615cf32Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0090000000-9736737fa63391f1a755Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-5940000000-07ba8c42dd18aa0874b7Spectrum
NMRNot Available
ChemSpider ID167310
ChEMBL IDNot Available
KEGG Compound IDC12100
Pubchem Compound ID192796
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30997
CRC / DFC (Dictionary of Food Compounds) IDCPR97-J:CPR97-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00000349
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference