(L)-alpha-Terpineol (CHEM020592)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 07:15:13 UTC
Update Date2016-11-09 01:16:14 UTC
Accession NumberCHEM020592
Identification
Common Name(L)-alpha-Terpineol
ClassSmall Molecule
DescriptionThe (S)-enantiomer of alpha-terpineol.
Contaminant Sources
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-alpha-TerpineolChEBI
(1S)-alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanolChEBI
(L)-alpha-TerpineolChEBI
(S)-(-)-p-Menth-1-en-8-olChEBI
(S)-alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanolChEBI
(-)-a-TerpineolGenerator
(-)-Α-terpineolGenerator
(1S)-a,a,4-Trimethyl-3-cyclohexene-1-methanolGenerator
(1S)-Α,α,4-trimethyl-3-cyclohexene-1-methanolGenerator
(L)-a-TerpineolGenerator
(L)-Α-terpineolGenerator
(S)-a,a,4-Trimethyl-3-cyclohexene-1-methanolGenerator
(S)-Α,α,4-trimethyl-3-cyclohexene-1-methanolGenerator
(S)-a-TerpineolGenerator
(S)-Α-terpineolGenerator
(S)-(-)-a-TerpineolHMDB
(S)-(-)-Α-terpineolHMDB
(S)-alpha-TerpineolChEBI
p-Menth-1-en-8-olMeSH
1-alpha-TerpineolMeSH
alpha-Terpineol, sodium saltMeSH
dl-alpha-TerpineolMeSH
D-alpha-TerpineolMeSH
alpha-TerpineolMeSH
(S)-(-)-TerpineolPhytoBank
(S)-(-)-alpha-TerpineolPhytoBank
l-alpha-TerpineolPhytoBank
l-α-TerpineolPhytoBank
alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanolPhytoBank
α,α,4-Trimethyl-3-cyclohexene-1-methanolPhytoBank
(±)-alpha-TerpineolPhytoBank
(±)-α-TerpineolPhytoBank
1,1-Dimethyl-1-(4-methylcyclohex-3-enyl)methanolPhytoBank
1-p-Menthen-8-olPhytoBank
2-(4-Methyl-3-cyclohexenyl)-2-propanolPhytoBank
4-(2-Hydroxy-2-propyl)-1-methylcyclohexenePhytoBank
8-Hydroxy-p-menth-1-enePhytoBank
dl-α-TerpineolPhytoBank
α-TerpineolPhytoBank
Chemical FormulaC10H18O
Average Molecular Mass154.249 g/mol
Monoisotopic Mass154.136 g/mol
CAS Registry Number10482-56-1
IUPAC Name2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol
Traditional Name(-)-α-terpineol
SMILESCC1=CC[C@H](CC1)C(C)(C)O
InChI IdentifierInChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1
InChI KeyWUOACPNHFRMFPN-SECBINFHSA-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
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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 Solubility1.56 g/LALOGPS
logP3.17ALOGPS
logP2.17ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.46 m³·mol⁻¹ChemAxon
Polarizability18.71 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)splash10-0540-5900000000-cda96dbf2d059d85a3c5Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)splash10-001i-9000000000-ef81a719227e0ca1dabcSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)splash10-057l-9000000000-f219b3601875dbade6b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1900000000-b06b43c06bcab8a8b200Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052k-9600000000-ecd246742e68c77c0135Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-100r-9200000000-7b4cf8729bfcea55f85cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-cdc8abcd2a8d0f849b01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-4900000000-28a4ee193904ac2aac65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000b-9400000000-24758c06f5cf794027aaSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
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 IDHMDB0036086
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00010932
BiGG IDNot Available
BioCyc IDCPD-4887
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID128
PubChem Compound ID443162
Kegg Compound IDC11393
YMDB IDYMDB01635
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available