Butyl butyrate
precursor
Showing entry for Butyl butyrate
Identification
- PhytoHub ID
- PHUB001527
- Name
- Butyl butyrate
- Systematic Name
- Not Available
- Synonyms
- n-butyl butanoate
- CAS Number
- Not Available
- Average Mass
- 144.214
- Monoisotopic Mass
- 144.115029755
- Chemical Formula
- C8H16O2
- IUPAC Name
- butyl butanoate
- InChI Key
- XUPYJHCZDLZNFP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
- SMILES
CCCCOC(=O)CCC
- Structure
Structure for Butyl butyrate
Calculated Properties
- Solubility (ALOGPS)
- 1.36e+00 g/l
- LogS (ALOGPS)
- -2.02
- LogP (ALOGPS)
- 2.82
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 6
- Polar Surface Area
- 26.3
- Refractivity
- 40.514300000000006
- Polarizability
- 17.34434242152357
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.032619365198107
- 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
- Fatty Acyls
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Fatty acid esters
- Direct Parent Name
- Fatty acid esters
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["Wax monoesters", "butyrate ester"]
- Substituent Names
- ["Aliphatic acyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Fatty 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