Geranyl acetone
precursor
Showing entry for Geranyl acetone
Identification
- PhytoHub ID
- PHUB000048
- Name
- Geranyl acetone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 194.318
- Monoisotopic Mass
- 194.167065328
- Chemical Formula
- C13H22O
- IUPAC Name
- (5E)-6,10-dimethylundeca-5,9-dien-2-one
- InChI Key
- HNZUNIKWNYHEJJ-FMIVXFBMSA-N
- InChI Identifier
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+
- SMILES
CC(C)=CCC\C(C)=C\CCC(C)=O
- Structure
Structure for Geranyl acetone
Calculated Properties
- Solubility (ALOGPS)
- 9.42e-02 g/l
- LogS (ALOGPS)
- -3.31
- LogP (ALOGPS)
- 4.59
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 6
- Polar Surface Area
- 17.07
- Refractivity
- 63.8259
- Polarizability
- 24.900170856870535
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.277827143039398
- pKa (strongest acidic)
- 19.598762051814713
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 67206
- PubChem
- 1549778
- Chemistry Dashboard
- DTXSID4052053
- KNApSAcK
- C00029336
- MetaboLights
- MTBLC67206
- PeakForestCompound
- 000043
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Acyclic monoterpenoids
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Ketones", "Organic oxides"]
- External Descriptor Annotations
- ["Hydrocarbons", "monoterpene ketone"]
- Substituent Names
- ["Acyclic monoterpenoid", "Aliphatic acyclic compound", "Carbonyl group", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | 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