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Showing Compound (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol (FDB009321)

Record Information
Version1.0
Creation date2010-04-08 22:08:31 UTC
Update date2018-05-28 23:22:37 UTC
Primary IDFDB009321
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol
Description(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-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 (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol.
CAS Number67845-50-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(3E)-4,8-Dimethyl-3,7-nonadien-2-olHMDB
4,8-Dimethyl-3,7-nonadien-2-olHMDB
4,8-Dimethylnona-3,7-dien-2-olHMDB
3,7-Nonadien-2-ol, 4,8-dimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.1 g/LALOGPS
logP3.22ALOGPS
logP2.92ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)17.16ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.6 m³·mol⁻¹ChemAxon
Polarizability21.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H20O
IUPAC name(3E)-4,8-dimethylnona-3,7-dien-2-ol
InChI IdentifierInChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+
InChI KeyNYPOJSCNHYUZRG-CSKARUKUSA-N
Isomeric SMILESCC(O)\C=C(/C)CCC=C(C)C
Average Molecular Weight168.2759
Monoisotopic Molecular Weight168.151415262
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
  • Fatty alcohol
  • Fatty acyl
  • Secondary 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(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-066r-9500000000-4680c3ec77feca066039Spectrum
Predicted GC-MS(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00vi-9420000000-df03d8e09ba148998408Spectrum
Predicted GC-MS(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-fae1cf1853f7f415417c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-6900000000-dadb39c962f0871378092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9200000000-82da78743d1bac051a632016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-a8d35312a88c30c767482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0900000000-5e2b35668c4cc40101c62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7900000000-d77555255b4b9de6634c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02ta-9400000000-35e1253a9b04091355072021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-9000000000-30dd1ea1a52f393417532021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4f4c857f2f050d197fa52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-0900000000-063a67f1af710b832bc72021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-0900000000-199c1d4c40eabe74a7eb2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vi-9300000000-c38d77fd3355dadc29892021-09-25View Spectrum
NMRNot Available
ChemSpider ID4517762
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5365818
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32238
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1004
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1383291
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
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.
lemon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lime
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citronellol
  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