Record Information
Version1.0
Creation date2010-04-08 22:11:34 UTC
Update date2018-05-29 01:16:01 UTC
Primary IDFDB014951
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMyrcenol
DescriptionIsolated from lavender oil and other plant oils. Myrcenol is found in sweet basil.
CAS Number543-39-5
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-6-methylene-7-octen-2-olHMDB
2-Methyl-6-methylene-7-octen-4-olHMDB
2-Methyl-6-methyleneoct-7-en-2-olHMDB
3-Methylene-7-methyl-1-octen-7-olHMDB
7-Hydroxy-7-methyl-3-methylene-1-octeneHMDB
7-Methyl-3-methylene-1-octen-7-olHMDB
2-methyl-6-methylene-7-octen-4-olbiospider
2-methyl-6-methyleneoct-7-en-2-olbiospider
7-hydroxy-7-methyl-3-methylene-1-octenebiospider
7-methyl-3-methylene-1-octen-7-olbiospider
7-Octen-2-ol, 2-methyl-6-methylene-biospider
Myrcenoldb_source
Predicted Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP3.03ALOGPS
logP2.47ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)18.61ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.37 m³·mol⁻¹ChemAxon
Polarizability19.04 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18O
IUPAC name2-methyl-6-methylideneoct-7-en-2-ol
InChI IdentifierInChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3
InChI KeyDUNCVNHORHNONW-UHFFFAOYSA-N
Isomeric SMILESCC(C)(O)CCCC(=C)C=C
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
Classification
Description belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.87%; H 11.76%; O 10.37%DFC
Melting PointNot Available
Boiling PointBp5 78°DFC
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 Indexn20D 1.4731DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0536-9000000000-a3e3c12bf43c30f0cae0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0536-9000000000-a3e3c12bf43c30f0cae0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-dfe03ca338f5f083a501View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9610000000-35cf0ee0ae9619e9be88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-1914207e83918a5a3f0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9800000000-4221ef722fabba1acc4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uyi-9100000000-123a1507bde1c53c8de7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-03d251f828e8edcc1246View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-1900000000-d64d4f18b034567f74e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9800000000-872f22fb0bc322dda389View in MoNA
ChemSpider ID10510
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10975
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36107
CRC / DFC (Dictionary of Food Compounds) IDJXL62-U:JXL62-U
EAFUS IDNot Available
Dr. Duke IDMYRCENOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1047641
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
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lavender
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  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).