(E)-3,7-DIMETHYL-1,5,7-OCTATRIEN-3-OL (CHEM005443)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:02:15 UTC
Update Date2016-11-09 01:09:32 UTC
Accession NumberCHEM005443
Identification
Common Name(E)-3,7-DIMETHYL-1,5,7-OCTATRIEN-3-OL
ClassSmall Molecule
Description(E)-3,7-Dimethyl-1,5,7-octatrien-3-ol is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,7-Dimethyl-7-octen-5-yn-4-olHMDB
3,7-Dimethyl-6-octen-1-yn-3-olHMDB
3,7-Dimethyloct-6-en-1-yn-3-olHMDB
Dehydro-linaloolHMDB
Linalool, dehydro- (6ci)HMDB
DehydrolinaloolHMDB
Dehydro-beta-linaloolHMDB
Chemical FormulaC10H16O
Average Molecular Mass152.233 g/mol
Monoisotopic Mass152.120 g/mol
CAS Registry Number29171-20-8
IUPAC Name3,7-dimethyloct-6-en-1-yn-3-ol
Traditional Name3,7-dimethyloct-6-en-1-yn-3-ol
SMILESCC(C)=CCCC(C)(O)C#C
InChI IdentifierInChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3
InChI KeyYWTIDNZYLFTNQQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentYnones
Alternative Parents
Substituents
  • Ynone
  • Tertiary alcohol
  • Acetylide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.08 g/LALOGPS
logP2.03ALOGPS
logP2.14ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)16ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.62 m³·mol⁻¹ChemAxon
Polarizability18.45 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9100000000-d156f13f64bb328e1e6aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9310000000-69bc402e8dc310221973Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-a7447e3a4cb38dae5a93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gbi-9500000000-0800c095ee6bd5539131Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-b2b36f12a2841bd3ba5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-5bc6fa487ac6fa65ac68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-4900000000-b2c786eeb4907ea2e526Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9400000000-e66b6c44cfd7c7c564bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-9100000000-8d615647cb5afd64d046Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f9x-9000000000-3bd2b1f3d755f73f2cf6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-cc819860ca6c2a06c583Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-4655e57718913c9d2ebbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3900000000-11f8275fdccba9e8ccf9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9100000000-58561e88ee766e5d7e8fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032242
FooDB IDFDB009329
Phenol Explorer IDNot Available
KNApSAcK IDC00052475
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID56576
ChEBI IDNot Available
PubChem Compound ID62842
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Lapczynski A, Bhatia SP, Letizia CS, Api AM: Fragrance material review on dehydrolinalool. Food Chem Toxicol. 2008 Nov;46 Suppl 11:S117-20. doi: 10.1016/j.fct.2008.06.036. Epub 2008 Jul 1.
2. Kline DL, Bernier UR, Posey KH, Barnard DR: Olfactometric evaluation of spatial repellents for Aedes aegypti. J Med Entomol. 2003 Jul;40(4):463-7.
3. EAFUS: Everything Added to Food in the United States.