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Record Information
Version1.0
Creation Date2016-05-19 02:25:50 UTC
Update Date2016-11-09 01:09:55 UTC
Accession NumberCHEM007452
Identification
Common NameSANTALOL (ALPHA AND BETA)
ClassSmall Molecule
DescriptionSantalol (alpha and beta) is also known as santalol (α and β). Santalol (alpha and beta) is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Santalol (alpha and beta) is a sweet, deep, and sandalwood tasting compound found in wild celery, which makes santalol (alpha and beta) a potential biomarker for the consumption of this food product.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Santalol (a and b)Generator
Santalol (α and β)Generator
SantalolMeSH
Chemical FormulaC30H48O2
Average Molecular Mass440.712 g/mol
Monoisotopic Mass440.365 g/mol
CAS Registry Number11031-45-1
IUPAC Name(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; (2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol
Traditional Name(2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol; β-santalol
SMILES[H]\C(CC[C@@]1(C)C(=C)[C@]2([H])CC[C@@]1([H])C2)=C(/C)CO.[H]\C(CC[C@]1(C)C2([H])CC3([H])[C@]([H])(C2)C13C)=C(/C)CO
InChI IdentifierInChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5-;11-5-/t11?,12-,13?,14+,15?;13-,14+,15+/m01/s1
InChI KeyMDCTURIGCBTRQI-DUVCVOTCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Santalane sesquiterpenoid
  • Sesquiterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkNot Available
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 Solubility0.015 g/LALOGPS
logP3.93ALOGPS
logP2.82ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)16.64ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity67.47 m³·mol⁻¹ChemAxon
Polarizability26.9 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000900000-dda4e5a33dbb350c6a50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000900000-dda4e5a33dbb350c6a50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000900000-dda4e5a33dbb350c6a50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-8e9731a55b0ad899897dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000900000-8e9731a55b0ad899897dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0000900000-8e9731a55b0ad899897dView in MoNA
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 IDFDB010229
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 IDNot Available
PubChem Compound ID24832101
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available