Citronellol
precursor
Showing entry for Citronellol
Identification
- PhytoHub ID
- PHUB000036
- Name
- Citronellol
- Systematic Name
- Not Available
- Synonyms
- 3,7-dimethyloct-6-en-1-ol
- CAS Number
- Not Available
- Average Mass
- 156.269
- Monoisotopic Mass
- 156.151415264
- Chemical Formula
- C10H20O
- IUPAC Name
- 3,7-dimethyloct-6-en-1-ol
- InChI Key
- QMVPMAAFGQKVCJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3
- SMILES
CC(CCO)CCC=C(C)C
- Structure
Structure for Citronellol
Calculated Properties
- Solubility (ALOGPS)
- 8.46e-01 g/l
- LogS (ALOGPS)
- -2.27
- LogP (ALOGPS)
- 3.48
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 5
- Polar Surface Area
- 20.23
- Refractivity
- 50.48610000000001
- Polarizability
- 20.071030027485996
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.8759770595769654
- pKa (strongest acidic)
- 17.10979181623922
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 50462
- PubChem
- 8842
- Chemistry Dashboard
- DTXSID3026726
- MetaboLights
- MTBLC50462
- FooDB (Compounds)
- FDB014490
- PeakForestCompound
- 000031
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 | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | 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