precursor

Showing entry for Isoamyl isobutyrate

Identification

PhytoHub ID
PHUB001526
Name
Isoamyl isobutyrate
Systematic Name
Not Available
Synonyms
  • 3-Methylbutyl 2-methylpropanoate
  • Isoamyl 2-methylpropanoate
  • Isopentyl 2-methylpropanoate
CAS Number
Not Available
Average Mass
158.241
Monoisotopic Mass
158.13067982
Chemical Formula
C9H18O2
IUPAC Name
3-methylbutyl 2-methylpropanoate
InChI Key
VFTGLSWXJMRZNB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
SMILES
CC(C)CCOC(=O)C(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.90e-01 g/l
LogS (ALOGPS)
-2.25
LogP (ALOGPS)
2.89
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
26.3
Refractivity
45.03640000000001
Polarizability
19.198734698675914
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.065525013374948
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
["Wax monoesters", "fatty acid 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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