Linalool
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
Structure for Linalool
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
External Links
- ChEBI
- 17580
- PubChem
- 6549
- Chemistry Dashboard
- DTXSID7025502
- MetaboLights
- MTBLC17580
- FooDB (Compounds)
- FDB014940
- PeakForestCompound
- 000047
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (55.055,0.081);(57.034,0.08);(57.071,0.18);(67.055,0.077);(69.071,0.183);(71.05,1.0);(71.086,0.032);(79.055,0.014);(81.07,0.423);(83.086,0.038);(85.065,0.122);(95.086,0.46);(97.102,0.023);(99.081,0.155);(109.102,0.066);(137.133,0.13);(155.086,0.014);(155.107,0.045);(155.143,0.103);(155.162,0.087) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show | |
| Apricot | Fruit, Drupes | Publications | Show | |
| Basil | Herbs and Spices | Publications | Show | |
| Cinnamon | Herbs and Spices | Show | ||
| Common thyme | Herbs and Spices | Show | ||
| Coriander | Herbs and Spices | Show | ||
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show | |
| Lichee | Fruit, Tropical fruits | Show | ||
| Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Peach | Fruit, Drupes | Show | ||
| Star anise | Herbs and Spices | Publications | Show | |
| Sweet basil | Herbs and Spices | Publications | Show | |
| Sweet bay | Herbs and Spices | Show | ||
| Sweet cherry | Fruit, Drupes | Publications | Show |
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