beta-Ionone
precursor
Showing entry for beta-Ionone
Identification
- PhytoHub ID
- PHUB001457
- Name
- beta-Ionone
- Systematic Name
- Not Available
- Synonyms
- β-ionone
- CAS Number
- 79-77-6
- Average Mass
- 192.302
- Monoisotopic Mass
- 192.151415264
- Chemical Formula
- C13H20O
- IUPAC Name
- (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
- InChI Key
- PSQYTAPXSHCGMF-BQYQJAHWSA-N
- InChI Identifier
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
- SMILES
CC(=O)\C=C\C1=C(C)CCCC1(C)C
- Structure
Structure for beta-Ionone
Calculated Properties
- Solubility (ALOGPS)
- 1.04e-01 g/l
- LogS (ALOGPS)
- -3.27
- LogP (ALOGPS)
- 4.11
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 17.07
- Refractivity
- 61.82209999999999
- Polarizability
- 23.352100659865748
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.6863708112434415
- pKa (strongest acidic)
- 19.705359453281254
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Sesquiterpenoids
- Direct Parent Name
- Sesquiterpenoids
- Alternative Parent Names
- ["Acryloyl compounds", "Enones", "Hydrocarbon derivatives", "Ketones", "Organic oxides"]
- External Descriptor Annotations
- ["ionone"]
- Substituent Names
- ["Acryloyl-group", "Aliphatic homomonocyclic compound", "Alpha,beta-unsaturated ketone", "Carbonyl group", "Cyclofarsesane sesquiterpenoid", "Enone", "Hydrocarbon derivative", "Ionone derivative", "Ketone", "Megastigmane sesquiterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Sesquiterpenoid"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apricot | 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