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 Online Resources

No spectra information available

Food Sources

NameGroup
BananaFruit, Tropical fruits PublicationsShow

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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