Isoamyl isobutyrate
precursor
Showing entry for Isoamyl isobutyrate
Identification
- PhytoHub ID
- PHUB001526
- Name
- Isoamyl isobutyrate
- Systematic Name
- Not Available
- Synonyms
- 3-Methylbutyl 2-methylpropanoate
- Isoamyl 2-methylpropanoate
- Isopentyl 2-methylpropanoate
- CAS Number
- Not Available
- Average Mass
- 158.241
- Monoisotopic Mass
- 158.13067982
- Chemical Formula
- C9H18O2
- IUPAC Name
- 3-methylbutyl 2-methylpropanoate
- InChI Key
- VFTGLSWXJMRZNB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
- SMILES
CC(C)CCOC(=O)C(C)C
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 8.90e-01 g/l
- LogS (ALOGPS)
- -2.25
- LogP (ALOGPS)
- 2.89
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 5
- Polar Surface Area
- 26.3
- Refractivity
- 45.03640000000001
- Polarizability
- 19.198734698675914
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.065525013374948
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Carboxylic acid derivatives
- Direct Parent Name
- Carboxylic acid esters
- Alternative Parent Names
- ["Carbonyl compounds", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["Wax monoesters", "fatty acid ester"]
- Substituent Names
- ["Aliphatic acyclic compound", "Carbonyl group", "Carboxylic acid ester", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Online Resources
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Banana | Fruit, Tropical fruits | 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