ChemFOnt: Showing chemical card for Butyl palmitate (CFc000282695)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:17 UTC

Chemfont ID

CFc000282695

Molecule Identification

Common Name

Butyl palmitate

Definition

Butyl palmitate, also known as N-butyl palmitic acid or hexadecanoic acid, butyl ester, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Butyl palmitate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butyl palmitate can be found in common grape, which makes butyl palmitate a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Butyl palmitate	ChEBI
Hexadecanoic acid, butyl ester	ChEBI
N-Butyl hexadecanoate	ChEBI
N-Butyl palmitate	ChEBI
Palmitic acid, butyl ester	ChEBI
Butyl palmitic acid	Generator
Hexadecanoate, butyl ester	Generator
N-Butyl hexadecanoic acid	Generator
N-Butyl palmitic acid	Generator
Palmitate, butyl ester	Generator
Butyl hexadecanoic acid	Generator

Chemical Formula

C₂₀H₄₀O₂

Average Molecular Weight

312.5304

Monoisotopic Molecular Weight

312.302830524

IUPAC Name

butyl hexadecanoate

Traditional Name

butyl palmitate

CAS Registry Number

111-06-8

SMILES

CCCCCCCCCCCCCCCC(=O)OCCCC

InChI Identifier

InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3

InChI Key

GLYJVQDYLFAUFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303179)

Food

Fruit

Berry

Common grape (FooDB: FOOD00204)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.2e-05 g/L	ALOGPS
logP	8.59	ALOGPS
logP	7.73	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	95.73 m³·mol⁻¹	ChemAxon
Polarizability	42.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303179

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008779

KNApSAcK ID

Not Available

Chemspider ID

7799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

132549

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Butyl palmitate (CFc000282695)

MOL for CFc000282695 (Butyl palmitate)

3D MOL for CFc000282695 (Butyl palmitate)

3D SDF for CFc000282695 (Butyl palmitate)

3D-SDF for CFc000282695 (Butyl palmitate)

PDB for CFc000282695 (Butyl palmitate)

3D PDB for CFc000282695 (Butyl palmitate)

SMILES for CFc000282695 (Butyl palmitate)

INCHI for CFc000282695 (Butyl palmitate)

Structure for CFc000282695 (Butyl palmitate)

3D Structure for CFc000282695 (Butyl palmitate)