precursor
Showing entry for Geraniol (Hydroxy-)
Identification
- PhytoHub ID
- PHUB000045
- Name
- Geraniol (Hydroxy-)
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 170.252
- Monoisotopic Mass
- 170.13067982
- Chemical Formula
- C10H18O2
- IUPAC Name
- 8-hydroxygeraniol
- InChI Key
- PREUOUJFXMCMSJ-TXFIJWAUSA-N
- InChI Identifier
InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+
- SMILES
C\C(CO)=C/CC\C(C)=C\CO
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.04e+00 g/l
- LogS (ALOGPS)
- -1.75
- LogP (ALOGPS)
- 1.62
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 40.46
- Refractivity
- 52.9568
- Polarizability
- 20.61401132129557
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.0797068162582972
- pKa (strongest acidic)
- 16.15821115210554
Taxonomy
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra
Record ID | Source | Description | View |
---|---|---|---|
JP008388 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Grape | Fruit, Berries | Publications | Show | |
Grape wine | Beverages, Alcoholic | Publications | Show |
Metabolism
No metabolism information available