ChemFOnt: Showing chemical card for Ceryl palmitate (CFc000333868)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:14:23 UTC

Chemfont ID

CFc000333868

Molecule Identification

Common Name

Ceryl palmitate

Definition

Ceryl palmitate, also known as hexadecanyl hexadecanoate or hexadecanoic acid, hexadecyl ester, is a member of the class of compounds known as wax monoesters. Wax monoesters are waxes bearing an ester group at exactly one position. Thus, ceryl palmitate is considered to be a fatty ester lipid molecule. Ceryl palmitate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ceryl palmitate can be found in loquat and opium poppy, which makes ceryl palmitate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cetyl palmitate	ChEBI
Hexadecanoic acid, hexadecyl ester	ChEBI
Hexadecanyl hexadecanoate	ChEBI
N-Hexadecanyl palmitate	ChEBI
N-Hexadecyl hexadecanoate	ChEBI
Palmitic acid palmityl ester	ChEBI
Palmitic acid, cetyl ester	ChEBI
WE(16:0/16:0)	ChEBI
Cetyl palmitic acid	Generator
Hexadecanoate, hexadecyl ester	Generator
Hexadecanyl hexadecanoic acid	Generator
N-Hexadecanyl palmitic acid	Generator
N-Hexadecyl hexadecanoic acid	Generator
Palmitate palmityl ester	Generator
Palmitate, cetyl ester	Generator
Ceryl palmitic acid	Generator
Palmitic acid, hexadecyl ester	MeSH

Chemical Formula

C₃₂H₆₄O₂

Average Molecular Weight

480.862

Monoisotopic Molecular Weight

480.490631301

IUPAC Name

hexadecyl hexadecanoate

Traditional Name

cetyl palmitate

CAS Registry Number

540-10-3

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

InChI Key

PXDJXZJSCPSGGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Fatty alcohol 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

palmitate ester (CHEBI:75584 )
Wax monoesters (C13821 )
Wax monoesters (LMFA07010001 )

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Fruit

Tropical fruit

Loquat (FooDB: FOOD00076)

Herb and spice

Spice

Opium poppy (FooDB: FOOD00438)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.78	ALOGPS
logP	13.06	ChemAxon
logS	-7.6	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	30	ChemAxon
Refractivity	150.94 m³·mol⁻¹	ChemAxon
Polarizability	68.26 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