Showing Compound Propylene glycol stearate (FDB000971)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:47 UTC

Update date

2025-11-18 22:26:53 UTC

Primary ID

FDB000971

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Propylene glycol stearate

Description

Propylene glycol stearate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Propylene glycol stearate.

CAS Number

1323-39-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Propylene glycol stearic acid	Generator
1, 2-Propylene glycol monostearate	HMDB
1,2-Propanediol monooctadecanoate	HMDB
1,2-Propanediol monostearate	HMDB
1,2-Propylene glycol monostearate	HMDB
2-Hydroxypropyl stearate	HMDB
Atlas g 924	HMDB
Cerasynt pa	HMDB
Cerasynt PN	HMDB
Crill 26	HMDB
Dragil-P	HMDB
Emcol PS-50 RHP	HMDB
Emerest 2381	HMDB
FEMA 2942	HMDB
Glyceryl hydroxystearate	HMDB
Monosteol	HMDB
Monosteol TG	HMDB
NOCA	HMDB
Nonex 32	HMDB
Octadecanoic acid, 2-hydroxypropyl ester	HMDB
Octadecanoic acid, monoester with 1,2-propanediol	HMDB
Pegosperse PS	HMDB
Propylene glycol 1-monostearate	HMDB
Propylene glycol monooctadecanoate	HMDB
Propylene glycol monostearate	HMDB
Propylene glycol octadecanoate	HMDB
Propylene glycol stearic acid ester	HMDB
Propylene glycol, monostearate	HMDB
Propyleneglycol stearate	HMDB
Prostearin	HMDB
Stearic acid, monoester with 1,2-propanediol	HMDB
Stearic acid, monoester with propane-1,2-diol	HMDB
Tegin P	HMDB
Atlas G 924	biospider
Dragil-p	biospider
Noca (van)	biospider
Propylene glycol stearate	db_source
Tegin p	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	8.01	ALOGPS
logP	7.02	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	101.77 m³·mol⁻¹	ChemAxon
Polarizability	45.73 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

Chemical Formula

C21H42O3

IUPAC name

2-hydroxypropyl octadecanoate

InChI Identifier

InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3

InChI Key

FKOKUHFZNIUSLW-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(C)O

Average Molecular Weight

342.5564

Monoisotopic Molecular Weight

342.31339521

Classification

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 73.63%; H 12.36%; O 14.01%	DFC
Melting Point	Mp 50°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Propylene glycol stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052e-9470000000-81df6016fdbdba85904d	Spectrum
Predicted GC-MS	Propylene glycol stearate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014r-9860000000-96e47d44006316965621	Spectrum
Predicted GC-MS	Propylene glycol stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-6059000000-d7c88614bcb428c192ca	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9241000000-f35d191eb3f41497f388	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9450000000-19b80ba2ce030b35bad6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00l6-1095000000-743060da933f9530b555	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-2090000000-d4ed90d27304bdfb0c8c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ap0-9080000000-7f6fb7f3e6c43f228085	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05mo-4069000000-02d924090717ca4ace94	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-067l-7094000000-c0287fdcc6ec79b8010e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0089-9480000000-44285434e72e9306af51	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-4039000000-e9b3a35f16dececf008d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aou-9252000000-8156aa54e9df89013188	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-7d125573c8b936f2d300	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

14186

ChEMBL ID

CHEMBL1551666

KEGG Compound ID

Not Available

Pubchem Compound ID

14878

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29764

CRC / DFC (Dictionary of Food Compounds) ID

DFN63-V:BOF75-B

EAFUS ID

3214

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Propylene glycol stearate (FDB000971)

Structure for FDB000971 (Propylene glycol stearate)