Record Information
Version1.0
Creation date2010-04-08 22:10:53 UTC
Update date2020-09-17 15:41:31 UTC
Primary IDFDB013759
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-Myrtenol
Description2-Pinen-10-ol, also known as pin-2-ene-10-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, 2-pinen-10-ol is considered to be an isoprenoid lipid molecule. 2-Pinen-10-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number111957-74-5
Structure
Thumb
Synonyms
SynonymSource
Pin-2-ene-10-olMeSH
6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanolMeSH
6,6-Dimethyl-2-oxymethylbicyclo(1.1.3)hept-2-eneMeSH
2-Pinen-10-olKEGG
MyrtenolMeSH
(±)-Myrtenolmanual
(6,6-Dimethyl-bicyclo[3.1.1]hept-2-en-2-yl)-methanolbiospider
6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-methanol, 9CIdb_source
alpha-Pinene-10-olmanual
bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-biospider
FEMA 3439db_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
Polarizability18.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16O
IUPAC name{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
InChI KeyRXBQNMWIQKOSCS-UHFFFAOYSA-N
Isomeric SMILESCC1(C)C2CC1C(CO)=CC2
Average Molecular Weight152.237
Monoisotopic Molecular Weight152.120115135
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 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 78.90%; H 10.59%; O 10.51%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 221.5 oC
Experimental Water SolubilityNot Available
Experimental logP3.22GRIFFIN,S ET AL. (1999)
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
EI-MSMass Spectrum (Electron Ionization)splash10-00di-0900000000-a6c7222e69f053a73b2bSpectrum
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-9800000000-24fa3ff739ff064312abSpectrum
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-8900000000-5b42adf83e422cffefb6Spectrum
GC-MS(±)-Myrtenol, non-derivatized, GC-MS Spectrumsplash10-004l-9200000000-7a93d65b58c2e5897441Spectrum
GC-MS(±)-Myrtenol, non-derivatized, GC-MS Spectrumsplash10-004l-9200000000-7a93d65b58c2e5897441Spectrum
Predicted GC-MS(±)-Myrtenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fl0-4900000000-2a40c738c2cc38cfabe6Spectrum
Predicted GC-MS(±)-Myrtenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9420000000-ca6d4e365a12ebd1b2f3Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-0a4l-6900000000-45118a8a1453a34efaa0Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-000l-6900000000-2388ded10ed4fe162f17Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-000l-7900000000-f25d08f01343ba8199fcSpectrum
MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-052o-9700000000-74b0d6ac5ad420d295e0Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-002f-9400000000-27018c27781be829c0c5Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-002f-9100000000-cea337923c612cb45cdbSpectrum
MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-002f-9100000000-2f54eeadc35cefcad3e7Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-004l-9000000000-c11561c22c7218c5a392Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-004l-9000000000-1a7c71bdaa1376efa267Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-004l-9000000000-4f93863efc5df013bee2Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-004l-9000000000-74ea30a94427b7905ca7Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-004i-9000000000-a8e29b8db60192c5941bSpectrum
MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-004i-9000000000-7f717084770a8edad49fSpectrum
MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-004i-9000000000-69dc355d3b7795577c81Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 40V, positivesplash10-004i-9000000000-79aedb58000fc28b7f47Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 45V, positivesplash10-0ufu-9000000000-58bd3fd0a23ba1eea331Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-0900000000-e2cf784bd79284130053Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-1900000000-1d60dfabe2c8efd01829Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000i-1900000000-30e6182e23ce5b6954a0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0900000000-b19ea4150917a6bafd94Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-aec595a21a1484e269cbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-0900000000-a4ed5627231523db689bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-3c298e096851b5f5f3c6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-0900000000-431fc5e7bd81c6899b0dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-13dd05855689717c2226Spectrum
NMR
TypeDescriptionView
ChemSpider ID10137
ChEMBL IDNot Available
KEGG Compound IDC11938
Pubchem Compound ID10582
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35100
CRC / DFC (Dictionary of Food Compounds) IDJGW26-A:JGW26-A
EAFUS ID2631
Dr. Duke IDMYRTENOL
BIGG IDNot Available
KNApSAcK IDC00037531
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1008881
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDS
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti malarial33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
anti plasmodial33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.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.
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.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
medical
  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).