Record Information
Version1.0
Creation date2010-04-08 22:11:55 UTC
Update date2019-11-26 03:11:52 UTC
Primary IDFDB015571
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCedrelanol
DescriptionCedrelanol, also known as epi-alpha-cadinol or 10-epicadinol, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Cedrelanol is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number5937-11-1
Structure
Thumb
Synonyms
SynonymSource
Epi-alpha-cadinolChEBI
Epi-a-cadinolGenerator
Epi-α-cadinolGenerator
10-Epi-alpha-cadinolHMDB
10-EpicadinolHMDB
10BetaH-cadin-4-en-10-ol (8ci)HMDB
Epi-cadinolHMDB
CedrelanolChEBI
T-CadinolMeSH
T CadinolMeSH
10betaH-Cadin-4-en-10-olPhytoBank
10βH-Cadin-4-en-10-olPhytoBank
10-epi-α-CadinolPhytoBank
tau-CadinolPhytoBank
10-epi-alpha-Cadinolmanual
10betaH-Cadin-4-en-10-ol (8CI)manual
epi-alpha-Cadinolmanual
epi-Cadinolmanual
Predicted Properties
PropertyValueSource
Water Solubility0.056 g/LALOGPS
logP3.52ALOGPS
logP3.54ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-0.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.43 m³·mol⁻¹ChemAxon
Polarizability27.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H26O
IUPAC name(1S,4S,4aR,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
InChI IdentifierInChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1
InChI KeyLHYHMMRYTDARSZ-XQLPTFJDSA-N
Isomeric SMILES[H][C@@]12C=C(C)CC[C@@]1([H])[C@@](C)(O)CC[C@H]2C(C)C
Average Molecular Weight222.3663
Monoisotopic Molecular Weight222.198365454
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
  • Cadinane sesquiterpenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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 81.02%; H 11.78%; O 7.19%DFC
Melting PointMp 139-140°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D -102 (c, 3.2 in EtOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052o-3920000000-5af44aeeb69325b2e170JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-004l-5290000000-1099b9af74a9bcb21359JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0290000000-3a51aea96731a5cc8f97JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c00-5960000000-eaf0d906d2502a8a38c5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbm-9700000000-cb13ceb1a7ecb03c3913JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-af28dc9112303b3e81b8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-c80407f6233208a122f6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvi-2940000000-59e13730281456be76a4JSpectraViewer
ChemSpider ID141284
ChEMBL IDCHEMBL2228955
KEGG Compound IDNot Available
Pubchem Compound ID160799
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36646
CRC / DFC (Dictionary of Food Compounds) IDKDH85-K:KDH88-N
EAFUS IDNot Available
Dr. Duke IDT-CADINOL
BIGG IDNot Available
KNApSAcK IDC00020066
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1010481
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  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).