N-ETHYL-2-ISOPROPYL-5-METHYLCYCLOHEXANE CARBOXAMIDE (CHEM005636)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:04:40 UTC
Update Date2016-11-09 01:09:34 UTC
Accession NumberCHEM005636
Identification
Common NameN-ETHYL-2-ISOPROPYL-5-METHYLCYCLOHEXANE CARBOXAMIDE
ClassSmall Molecule
DescriptionPhysiological coolant used in foods, beverages, chewing gum, toiletries, topical pharmaceutical formulations and oral hygiene products.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Framidice 3HMDB
Menthol carboxamide WS-3HMDB
N-Ethyl-2-(isopropyl)-5-methylcyclohexanecarboxamideHMDB
N-Ethyl-2-isopropyl-5-methylcyclohexane carboxamideHMDB
N-Ethyl-2-isopropyl-5-methylcyclohexanecarboxamideHMDB
N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamideHMDB
N-Ethyl-5-methyl-2-(1-methylethyl)cyclohexanecarboxamideHMDB
N-Ethyl-P-menthane-3-carboxamideHMDB
N-Ethyl-P-methane-3-carboxamideHMDB
N-Ethyl-5-methyl-2-(propan-2-yl)cyclohexane-1-carboximidateGenerator
Chemical FormulaC13H25NO
Average Molecular Mass211.344 g/mol
Monoisotopic Mass211.194 g/mol
CAS Registry Number39711-79-0
IUPAC NameN-ethyl-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide
Traditional Nameethyl menthane carboxamide
SMILESCCNC(=O)C1CC(C)CCC1C(C)C
InChI IdentifierInChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15)
InChI KeyVUNOFAIHSALQQH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.11 g/LALOGPS
logP3.53ALOGPS
logP2.97ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)16.45ChemAxon
pKa (Strongest Basic)1.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity63.56 m³·mol⁻¹ChemAxon
Polarizability26.12 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05oa-6900000000-fde59e522d67a9d44975Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-060r-9100000000-2d1cb1bee5e7f1783a4dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0a4i-9000000000-6ae65d73f06a0c126800Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03di-0090000000-e0aee3434214cbacaa83Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-03di-0090000000-83fd219c83f9afe6f3d3Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-03di-4190000000-7b43112b312850ffee1fSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0230-9220000000-94aac0496ed88b59484dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0230-9220000000-2b2f0cf670fb0f9b36b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3590000000-17e0dbb19e82aee4aeb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9810000000-1e61ecfb8d9dc1818043Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9300000000-37c9c30d8cc74982d48aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0290000000-24a7bbc16eddf4f7db42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-3960000000-b5e9d347cdd1252756cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9800000000-403e63d5d96a86f36516Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p2-9880000000-198fc4680feb3a06c354Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-9720000000-9fbfe11e8c9c21d7101fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000y-9100000000-8ab2fe6bc4a65e0dcff0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-fbadfcd9e20509166c97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1590000000-96e582317ee2ec150d39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-2900000000-bcc5503c2db63fda79c7Spectrum
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 IDHMDB0037834
FooDB IDFDB016984
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID56632
ChEBI IDNot Available
PubChem Compound ID62907
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM