precursor

Showing entry for Isoamyl acetate

Identification

PhytoHub ID
PHUB001525
Name
Isoamyl acetate
Systematic Name
Not Available
Synonyms
  • 3-Methyl-1-butyl acetate
  • Isopentyl acetate
CAS Number
Not Available
Average Mass
130.187
Monoisotopic Mass
130.099379691
Chemical Formula
C7H14O2
IUPAC Name
3-methylbutyl acetate
InChI Key
MLFHJEHSLIIPHL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
SMILES
CC(C)CCOC(C)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.06e+00 g/l
LogS (ALOGPS)
-1.80
LogP (ALOGPS)
2.36
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
26.3
Refractivity
35.83500000000001
Polarizability
15.177509520567913
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.993831859009882
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"]
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

Back