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Showing Compound (+/-)-2,4,8-Trimethyl-7-nonen-2-ol (FDB010419)

Record Information
Version1.0
Creation date2010-04-08 22:09:07 UTC
Update date2018-05-28 23:27:56 UTC
Primary IDFDB010419
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+/-)-2,4,8-Trimethyl-7-nonen-2-ol
Description(+/-)-2,4,8-Trimethyl-7-nonen-2-ol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on (+/-)-2,4,8-Trimethyl-7-nonen-2-ol.
CAS Number437770-28-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2,6,10-Trimethylundec-2-en-6-olHMDB
2,6,10-trimethylundec-2-en-6-olbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP4.4ALOGPS
logP3.45ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)18.77ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.54 m³·mol⁻¹ChemAxon
Polarizability23.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H24O
IUPAC name2,4,8-trimethylnon-7-en-2-ol
InChI IdentifierInChI=1S/C12H24O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,11,13H,6,8-9H2,1-5H3
InChI KeyQRDZETOZNQTTCN-UHFFFAOYSA-N
Isomeric SMILESCC(CCC=C(C)C)CC(C)(C)O
Average Molecular Weight184.3184
Monoisotopic Molecular Weight184.18271539
Classification
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 CompositionNot Available
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-MS(+/-)-2,4,8-Trimethyl-7-nonen-2-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9500000000-dd3f4513ca81b32061c3Spectrum
Predicted GC-MS(+/-)-2,4,8-Trimethyl-7-nonen-2-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-8920000000-67aca42530556020f410Spectrum
Predicted GC-MS(+/-)-2,4,8-Trimethyl-7-nonen-2-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(+/-)-2,4,8-Trimethyl-7-nonen-2-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-bc6d012fe7fad16c72312016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3900000000-cd1c2a2c7e1e5d944a192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0n29-9400000000-216d68872aff52ecd8722016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-59a56fb773d87940397a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00o0-0900000000-5432ec54221265e26d352016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066s-5900000000-7ff584ad8211552d4f592016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08or-9700000000-dffbddb2a5600661c9f72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-9100000000-6184b2a33556c8396eb32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-97ee965f0a12563f83b32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-ca9602a541fe011da51a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-1cc94da4d4cb95e4c21a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-5900000000-06ac63d4a4ec6d5e56422021-09-24View Spectrum
NMRNot Available
ChemSpider ID10725083
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14614417
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32543
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3758
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1590431
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
grapefruit
  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.
floral
  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