Citronellyl acetate
precursor
Showing entry for Citronellyl acetate
Identification
- PhytoHub ID
- PHUB000037
- Name
- Citronellyl acetate
- Systematic Name
- Not Available
- Synonyms
- 3,7-Dimethyl-6-octen-1-yl acetate
- CAS Number
- Not Available
- Average Mass
- 198.306
- Monoisotopic Mass
- 198.161979948
- Chemical Formula
- C12H22O2
- IUPAC Name
- 3,7-dimethyloct-6-en-1-yl acetate
- InChI Key
- JOZKFWLRHCDGJA-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
- SMILES
CC(CCOC(C)=O)CCC=C(C)C
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 6.85e-02 g/l
- LogS (ALOGPS)
- -3.46
- LogP (ALOGPS)
- 4.13
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 7
- Polar Surface Area
- 26.3
- Refractivity
- 59.6376
- Polarizability
- 24.653490820617826
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.99383218095138
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 70478
- PubChem
- 9017
- Chemistry Dashboard
- DTXSID5051739
- MetaboLights
- MTBLC70478
- FooDB (Compounds)
- FDB012446
- PeakForestCompound
- 000032
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
JP006482 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP006615 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP006617 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP006618 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP007548 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP007612 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP007613 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Ginger | Herbs and Spices | Publications | Show | |
Grape | Fruit, Berries | 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