alpha-Elemol (CHEM026112)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:47:51 UTC
Update Date2016-11-09 01:18:12 UTC
Accession NumberCHEM026112
Identification
Common Namealpha-Elemol
ClassSmall Molecule
DescriptionA sesquiterpenoid that is isopropanol which is substituted at position 2 by a (3S,4S)-3-isopropenyl-4-methyl-4-vinylcyclohexyl group.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(1R,3S,4S)-4-Ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)cyclohexanemethanolChEBI
(1S,2S,4R)-(-)-alpha,alpha-Dimethyl-1-vinyl-O-menth-8-ene-4-methanolChEBI
1R,1alpha,3alpha,4beta-4-Ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)cyclohexanemethanolChEBI
(1R,3S,4S)-4-Ethenyl-a,a,4-trimethyl-3-(1-methylethenyl)cyclohexanemethanolGenerator
(1R,3S,4S)-4-Ethenyl-α,α,4-trimethyl-3-(1-methylethenyl)cyclohexanemethanolGenerator
(1S,2S,4R)-(-)-a,a-Dimethyl-1-vinyl-O-menth-8-ene-4-methanolGenerator
(1S,2S,4R)-(-)-Α,α-dimethyl-1-vinyl-O-menth-8-ene-4-methanolGenerator
1R,1a,3a,4b-4-Ethenyl-a,a,4-trimethyl-3-(1-methylethenyl)cyclohexanemethanolGenerator
1R,1Α,3α,4β-4-ethenyl-α,α,4-trimethyl-3-(1-methylethenyl)cyclohexanemethanolGenerator
Elemol, (1R-(1alpha,3beta,4beta))-isomerMeSH
a-ElemolGenerator
Α-elemolGenerator
Chemical FormulaC15H26O
Average Molecular Mass222.366 g/mol
Monoisotopic Mass222.198 g/mol
CAS Registry Number639-99-6
IUPAC Name2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]propan-2-ol
Traditional Name2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]propan-2-ol
SMILESCC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O
InChI IdentifierInChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1
InChI KeyGFJIQNADMLPFOW-VNHYZAJKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as elemane sesquiterpenoids. These are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentElemane sesquiterpenoids
Alternative Parents
Substituents
  • Elemane sesquiterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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 Solubility0.0047 g/LALOGPS
logP3.78ALOGPS
logP3.69ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)19.32ChemAxon
pKa (Strongest Basic)-0.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.21 m³·mol⁻¹ChemAxon
Polarizability27.41 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0490000000-d684695863ad956804a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0609-3930000000-80b75401721ff7ce72e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9400000000-f2523946bd0ccd8a5b6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-799453d5f63782fece83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-0490000000-b94b97f3a3b6cc2d5c17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0c0a-1930000000-16780287253665634ec3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00b9-0920000000-0810002830d565bf460aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fj0-3900000000-8284c37ffa4dd9fbc1bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9300000000-e6ab14ffea62013f1db2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-ab61d8a2af41e6ed2e49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1090000000-9a8a9099fae1bf334d66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0950000000-2175629a8f2982034290Spectrum
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 IDHMDB0302816
FooDB IDFDB006367
Phenol Explorer IDNot Available
KNApSAcK IDC00012005
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID83184
ChEBI ID141221
PubChem Compound ID92138
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=18640176
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20016930
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24453926
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26035417
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26996033
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=27899302
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=27943550
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=29142397
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=3765656