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
Similar Structures

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

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 Phytohub

Food Sources

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

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