precursor

Showing entry for Butyl acetate

Identification

PhytoHub ID
PHUB001528
Name
Butyl acetate
Systematic Name
Not Available
Synonyms
  • Butyl ethanoate
CAS Number
Not Available
Average Mass
116.16
Monoisotopic Mass
116.083729626
Chemical Formula
C6H12O2
IUPAC Name
butyl acetate
InChI Key
DKPFZGUDAPQIHT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
SMILES
CCCCOC(C)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.63e+00 g/l
LogS (ALOGPS)
-1.31
LogP (ALOGPS)
1.84
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
26.3
Refractivity
31.2864
Polarizability
13.43918837009393
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.9938118593509175
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
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
["acetate ester", "an 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 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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