ChemFOnt: Showing chemical card for Propylene glycol mono- and diesters of fats and fatty acids (CFc000013627)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:04 UTC

Chemfont ID

CFc000013627

Molecule Identification

Common Name

Propylene glycol mono- and diesters of fats and fatty acids

Definition

Propylene glycol mono- and diesters of fats and fatty acids is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Propylene glycol, fatty acid esters	HMDB
Fatty acids, propylene glycol mono- and diesters	HMDB
Propane-1,2-diol, fatty acid esters	HMDB
Propylene glycol, fatty acid esters	HMDB
Propylene glycol, fatty acid mono- and diesters	HMDB

Chemical Formula

C₃₂H₆₂O₄

Average Molecular Weight

510.8323

Monoisotopic Molecular Weight

510.464810472

IUPAC Name

1-(tetradecanoyloxy)propan-2-yl pentadecanoate

Traditional Name

1-(tetradecanoyloxy)propan-2-yl pentadecanoate

CAS Registry Number

107-98-2

SMILES

CCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(34)36-30(3)29-35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3

InChI Key

CCXUFFTYEJRDBY-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
Dicarboxylic acid or derivatives
Carboxylic acid ester
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032494)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032494)

Source

Endogenous

Endogenous (HMDB: HMDB0032494)

Animal

Animal (HMDB: HMDB0032494)

Exogenous

Food

Food (HMDB: HMDB0032494)

Exogenous (HMDB: HMDB0032494)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032494)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032494)

Lipid metabolism pathway (HMDB: HMDB0032494)

Cellular process

Cell signaling (HMDB: HMDB0032494)

Biochemical process

Lipid transport (HMDB: HMDB0032494)

Role

Biological role

Energy source (HMDB: HMDB0032494)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032494)

Food and nutrition

Food and nutrition (HMDB: HMDB0032494)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.6e-05 g/L	ALOGPS
logP	10.08	ALOGPS
logP	11.72	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	152.35 m³·mol⁻¹	ChemAxon
Polarizability	68.23 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

HMDB0032494

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010142

KNApSAcK ID

Not Available

Chemspider ID

5254057

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6850770

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Propylene glycol mono- and diesters of fats and fatty acids (CFc000013627)

MOL for CFc000013627 (Propylene glycol mono- and diesters of fats and fatty acids)

3D MOL for CFc000013627 (Propylene glycol mono- and diesters of fats and fatty acids)

3D SDF for CFc000013627 (Propylene glycol mono- and diesters of fats and fatty acids)

3D-SDF for CFc000013627 (Propylene glycol mono- and diesters of fats and fatty acids)

PDB for CFc000013627 (Propylene glycol mono- and diesters of fats and fatty acids)

3D PDB for CFc000013627 (Propylene glycol mono- and diesters of fats and fatty acids)

SMILES for CFc000013627 (Propylene glycol mono- and diesters of fats and fatty acids)

INCHI for CFc000013627 (Propylene glycol mono- and diesters of fats and fatty acids)

Structure for CFc000013627 (Propylene glycol mono- and diesters of fats and fatty acids)

3D Structure for CFc000013627 (Propylene glycol mono- and diesters of fats and fatty acids)