Record Information
Version1.0
Creation date2010-04-08 22:10:53 UTC
Update date2018-05-29 18:28:06 UTC
Primary IDFDB013759
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-Myrtenol
Description(±)-Myrtenol is a flavouring ingredient. It is found in mandarin peel oil, raspberry, blackberry, strawberry, ginger, hop oil, black tea, peppermint oil, pepper (Piper nigrum), myrtle leaf or berry, summer savoury (Satureja hortensis) and other foods.
CAS Number111957-74-5
Structure
Thumb
Synonyms
SynonymSource
6,6-Dimethyl-2-oxymethylbicyclo(1.1.3)hept-2-eneMeSH
6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanolMeSH
Pin-2-ene-10-olMeSH
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-9200000000-7a93d65b58c2e5897441View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-9200000000-7a93d65b58c2e5897441View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fl0-4900000000-2a40c738c2cc38cfabe6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9420000000-ca6d4e365a12ebd1b2f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0900000000-b19ea4150917a6bafd94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-aec595a21a1484e269cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-0900000000-a4ed5627231523db689bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-3c298e096851b5f5f3c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-0900000000-431fc5e7bd81c6899b0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-13dd05855689717c2226View in MoNA
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
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).