9-Octadecenoic acid (9Z)-, compd. with N,N-dimethylcyclohexanamine (1:1) (CHEM013478)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:13:14 UTC
Update Date2016-11-09 01:14:47 UTC
Accession NumberCHEM013478
Identification
Common Name9-Octadecenoic acid (9Z)-, compd. with N,N-dimethylcyclohexanamine (1:1)
ClassSmall Molecule
DescriptionA tertiary amine consisting of cyclohexane having a dimethylamino substituent.
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Dimethylamino)cyclohexaneChEBI
CyclohexyldimethylamineChEBI
DimethylcyclohexylamineChEBI
N,N-Dimethyl-N-cyclohexylamineChEBI
N,N-DimethylaminocyclohexaneChEBI
N,N-DimethylcyclohexanamineChEBI
N-CyclohexyldimethylamineChEBI
N,N-Dimethylcyclohexylamine sulfite (1:1)MeSH
N,N-Dimethylcyclohexylamine hydrochlorideMeSH
N,N-DimethylcyclohexylamineMeSH
Chemical FormulaC8H17N
Average Molecular Mass127.231 g/mol
Monoisotopic Mass127.136 g/mol
CAS Registry Number65122-23-8
IUPAC NameN,N-dimethylcyclohexanamine
Traditional Namedimethylcyclohexylamine
SMILESCN(C)C1CCCCC1
InChI IdentifierInChI=1S/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3
InChI KeySVYKKECYCPFKGB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassCyclohexylamines
Direct ParentCyclohexylamines
Alternative Parents
Substituents
  • Cyclohexylamine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Amine
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.78 g/LALOGPS
logP2.37ALOGPS
logP1.99ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)10.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41 m³·mol⁻¹ChemAxon
Polarizability16.37 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-97f1de2655a3e50adc62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6900000000-5e623abf4eacdf5de63bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-b4d90714e57090bbe763Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-d65e9bc3e6a332cdaecfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900000000-0ebf3e74947f50730d7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01si-9300000000-03d971d54399a080b947Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID59022
PubChem Compound ID7415
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=6881063
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=7170869
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=720847
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=7317537