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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:03:53 UTC
Update Date2021-10-13 06:46:04 UTC
HMDB IDHMDB0035120
Secondary Accession Numbers
  • HMDB35120
Metabolite Identification
Common NameDehydrolinalool
DescriptionDehydrolinalool 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 ). Dehydrolinalool has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make dehydrolinalool a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dehydrolinalool.
Structure
Data?1563862668
Synonyms
ValueSource
(e)-3,7-Dimethylocta-1,5,7-trien-3-olHMDB
3,7-Dimethyl-1,5,7-octatrien-3-olHMDB
3,7-Dimethylocta-1,5,7-trien-3-olHMDB
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name(5Z)-3,7-dimethylocta-1,5,7-trien-3-ol
Traditional Name(5Z)-3,7-dimethylocta-1,5,7-trien-3-ol
CAS Registry Number29957-43-5
SMILES
CC(=C)\C=C/CC(C)(O)C=C
InChI Identifier
InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6-
InChI KeyZJIQIJIQBTVTDY-SREVYHEPSA-N
Chemical Taxonomy
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 DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point62.00 °C. @ 4.50 mm HgThe Good Scents Company Information System
Water Solubility406.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.408 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.31 g/LALOGPS
logP10(2.81) g/LALOGPS
logP10(2.34) g/LChemAxon
logS10(-2.7) g/LALOGPS
pKa (Strongest Acidic)18.37ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.25 m³·mol⁻¹ChemAxon
Polarizability17.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.34531661259
DarkChem[M-H]-134.45831661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dehydrolinalool,1TMS,#1C=CC(C)(C/C=C\C(=C)C)O[Si](C)(C)C1242.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Dehydrolinalool,1TBDMS,#1C=CC(C)(C/C=C\C(=C)C)O[Si](C)(C)C(C)(C)C1489.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014943
KNApSAcK IDC00052670
Chemspider ID35013848
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85470793
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1424981
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .