precursor

Showing entry for Linalool

Identification

PhytoHub ID
PHUB000052
Name
Linalool
Systematic Name
Not Available
Synonyms
  • Linalol
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
3,7-dimethylocta-1,6-dien-3-ol
InChI Key
CDOSHBSSFJOMGT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
SMILES
CC(C)=CCCC(C)(O)C=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.76e-01 g/l
LogS (ALOGPS)
-2.51
LogP (ALOGPS)
2.68
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
20.23
Refractivity
50.206599999999995
Polarizability
19.313446218331986
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.2856635235681075
pKa (strongest acidic)
18.459388377759243
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra from Online Resources

Record IDSourceDescriptionView
JP000248MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000321MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005799MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006595MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006609MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007383MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007542MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007560MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007562MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007933MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008376MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008386MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
ApricotFruit, Drupes PublicationsShow
BasilHerbs and Spices PublicationsShow
CinnamonHerbs and SpicesShow
Common thymeHerbs and SpicesShow
CorianderHerbs and SpicesShow
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow
LicheeFruit, Tropical fruitsShow
Mandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow
Orange juiceBeverages, Non-alcoholic PublicationsShow
PeachFruit, DrupesShow
Star aniseHerbs and Spices PublicationsShow
Sweet basilHerbs and Spices PublicationsShow
Sweet bayHerbs and SpicesShow
Sweet cherryFruit, Drupes PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back