Record Information
Version1.0
Creation date2010-04-08 22:11:58 UTC
Update date2019-11-26 03:11:59 UTC
Primary IDFDB015653
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Santalol
Descriptionbeta-Santalol, also known as b-santalenol or fema 3006, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, beta-santalol is considered to be an isoprenoid lipid molecule. beta-Santalol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number77-42-9
Structure
Thumb
Synonyms
SynonymSource
(1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-olChEBI
2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-olChEBI
beta-SantalenolChEBI
(1S-(1a,2a(Z),4a))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-olGenerator
(1S-(1Α,2α(Z),4α))-2-methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-olGenerator
b-SantalenolGenerator
Β-santalenolGenerator
b-SantalolGenerator
Β-santalolGenerator
(-)-(Z)-beta-SantalolHMDB
(-)-beta-SantalolHMDB
(Z)-beta-SantalolHMDB
beta-(Z)-SantalolHMDB
cis-b-SantalolHMDB
cis-beta-SantalolHMDB
FEMA 3006HMDB
(1S-(1α,2α(Z),4α))-2-methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-olGenerator
(Z)-β-Santalolbiospider
β-(Z)-Santalolbiospider
beta-Santalolmanual
β-santalenolGenerator
β-santalolGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.027 g/LALOGPS
logP4.42ALOGPS
logP3.24ChemAxon
logS-3.9ALOGPS
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 Count4ChemAxon
Refractivity69.23 m³·mol⁻¹ChemAxon
Polarizability27.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24O
IUPAC name(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol
InChI IdentifierInChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1
InChI KeyOJYKYCDSGQGTRJ-GQYWAMEOSA-N
Isomeric SMILESC\C(CO)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
Classification
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
  • Sesquiterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.76%; H 10.98%; O 7.26%DFC
Melting Point< 25 oC
Boiling PointBp17 177-178°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D -109.5 (c, 0.86 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSbeta-Santalol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0603-8920000000-5ecc49b8f3267a9c33d7Spectrum
Predicted GC-MSbeta-Santalol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-9880000000-ccd392a1f733a8a546e5Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0290000000-0f8090b4ab9f8d213541Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-7960000000-a1734541a3fc0a08f59dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-9300000000-2feb2c3c20111921c4e7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-937e2fbe83a997812ab3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0290000000-0e2a36e2e15250545297Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059i-4910000000-2e14f7cf35d3bd297c2dSpectrum
NMRNot Available
ChemSpider ID20118119
ChEMBL IDNot Available
KEGG Compound IDC09720
Pubchem Compound ID6857681
Pubchem Substance IDNot Available
ChEBI ID10441
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36716
CRC / DFC (Dictionary of Food Compounds) IDKFQ11-S:KFQ12-T
EAFUS ID3367
Dr. Duke IDBETA-SANTALOL
BIGG IDNot Available
KNApSAcK IDC00003183
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1377041
SuperScent IDNot Available
Wikipedia IDB-Santalol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).