Record Information
Version1.0
Creation date2010-04-08 22:10:53 UTC
Update date2019-11-26 03:09:00 UTC
Primary IDFDB013760
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+)-Myrtenol
DescriptionDarwinol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Darwinol is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number6712-78-3
Structure
Thumb
Synonyms
SynonymSource
(+)-MyrtenolHMDB
(+)-Pin-2-ene-10-olHMDB
(1S)-(+)-MyrtenolHMDB
(1S)-2-Pinen-10-olHMDB
(1S)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-methanolHMDB
2-Pinen-10-ol, (1S,5R)-(+)- (8ci)HMDB
6,6-Dimethyl-(1S)-bicyclo(3.1.1)hept-2-ene-2-methanolHMDB
6,6-Dimethyl-(1S)-bicyclo[3.1.1]hept-2-ene-2-methanolHMDB
6,6-Dimethyl-(1S,5R)-bicyclo[3.1.1]hept-2-ene-2-methanolHMDB
2-Pinen-10-ol, (1S,5R)-(+)- (8CI)manual
Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, (1S)-biospider
Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, (1S,5R)-manual
Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, (1S)-biospider
Darwinoldb_source
Predicted Properties
PropertyValueSource
Water Solubility1.67 g/LALOGPS
logP2.71ALOGPS
logP1.52ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.1ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.5 m³·mol⁻¹ChemAxon
Polarizability18.12 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H16O
IUPAC name[(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methanol
InChI IdentifierInChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1
InChI KeyRXBQNMWIQKOSCS-RKDXNWHRSA-N
Isomeric SMILESCC1(C)[C@H]2C[C@@H]1C(CO)=CC2
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
Classification
Description belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • 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 78.90%; H 10.59%; O 10.51%DFC
Melting PointNot Available
Boiling PointBp11 103-104°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]22D +44.3 (c, 3.21 in CHCl3)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, Positivesplash10-0fl0-4900000000-94dac4a63ebff6374246JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9420000000-ca6d4e365a12ebd1b2f3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0900000000-b19ea4150917a6bafd94JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-aec595a21a1484e269cbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-0900000000-a4ed5627231523db689bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-3c298e096851b5f5f3c6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-0900000000-431fc5e7bd81c6899b0dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-13dd05855689717c2226JSpectraViewer
ChemSpider ID552247
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID636475
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35125
CRC / DFC (Dictionary of Food Compounds) IDJGW26-A:JGW27-B
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00011041
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference