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Showing Compound Pinocarveol (FDB014473)

Record Information
Version1.0
Creation date2010-04-08 22:11:17 UTC
Update date2019-11-26 03:10:08 UTC
Primary IDFDB014473
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePinocarveol
DescriptionPinocarveol, also known as 2(10)-pinen-3-ol, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, pinocarveol is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on Pinocarveol.
CAS Number5947-36-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
10-Pinen-3-olChEBI
2(10)-Pinen-3-olChEBI
3-Hydroxy-6,6-dimethyl-2-methylenebicyclo(3.1.1)heptaneChEBI
6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-olChEBI
6,6-Dimethyl-3-hydroxy-2-methylenebicyclo(3.1.1)heptaneMeSH
6,6-Dimethyl-2-methylene-bicyclo(3.1.1)heptan-3-olHMDB
6,6-Dimethyl-2-methylene-bicyclo[3.1.1]heptan-3-olHMDB
6,6-Dimethyl-2-methylene-norpinan-3-olHMDB
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol, 9ciHMDB
FEMA 3587HMDB
IsocarveolHMDB
Pinyl alcoholHMDB
6,6-dimethyl-2-methylene-norpinan-3-olbiospider
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol, 9CIdb_source
Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-biospider
Bicyclo[3.1.1]heptan-3-ol, 6,6-dimethyl-2-methylene-biospider
Pinocarveoldb_source
Predicted Properties
PropertyValueSource
Water Solubility1.76 g/LALOGPS
logP2.24ALOGPS
logP1.63ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)17.94ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.17 m³·mol⁻¹ChemAxon
Polarizability17.88 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16O
IUPAC name6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
InChI IdentifierInChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3
InChI KeyLCYXQUJDODZYIJ-UHFFFAOYSA-N
Isomeric SMILESCC1(C)C2CC1C(=C)C(O)C2
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
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
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 PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPinocarveol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0019-3900000000-6606ecc9cd06a6da5bd7Spectrum
Predicted GC-MSPinocarveol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05i9-9220000000-95de3481bb916ce84e4fSpectrum
Predicted GC-MSPinocarveol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPinocarveol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-0900000000-6ff630040559510e3f1d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0900000000-b911719eff5a3760007f2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-0900000000-7dde3d5da047714de1932015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-1384a080edbf08e603852015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-cce040d437e6c1eee01a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-0900000000-52674d0954f32b6b30042015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-5f1fa6e5001f7cc956712021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-88a021c06131e7896a302021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0900000000-b40ea28a1af5b2c22f292021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-0900000000-50f9a6a23df6edc6a85c2021-09-23View Spectrum
NMRNot Available
ChemSpider ID92735
ChEMBL IDCHEMBL3109299
KEGG Compound IDC11941
Pubchem Compound ID102667
Pubchem Substance IDNot Available
ChEBI ID26137
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35743
CRC / DFC (Dictionary of Food Compounds) IDJRB55-G:JRB55-G
EAFUS ID3049
Dr. Duke IDISOPINOCARVEOL|PINOCARVEOL|CADINA-3,5-DIENE|E-PINOCARVEOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036941
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
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
camphor
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pine
  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.
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).