CAS 30233-64-8 Glyceryl Monobehenate (HCID 5362585)

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Basic information

CAS: 30233-64-8
Standard SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIKey: OKMWKBLSFKFYGZ-UHFFFAOYSA-N
Molecular formula: C25H50O4
Average molar mass: 414.7 g/mol
Monoisotopic mass: 414.37091008

Overview

1-behenoylglycerol is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of docosanoic acid. It has a role as an antineoplastic agent and a plant metabolite. It is a fatty acid ester and a 1-monoglyceride. It is functionally related to a glycerol and a docosanoic acid.

Names & identifiers

Preferred name: Glyceryl Monobehenate
IUPAC: 2,3-dihydroxypropyl docosanoate
English name: MONOBEHENIN
Molecular formula: C25H50O4
Molecular weight: 414.66

Names & synonyms

2,3-Dihydroxypropyl docosanoate30233-64-8Glyceryl monobehenateBehenic monoglyceridePelemol gmbDocodanoin, mono-A626UU0W2ADocosanoic acid, monoester with 1,2,3-propanetriolBehenic acid monoglycerideRefChem:1085935250-097-077538-19-3

Show more names

Glycetyl BehenateMONOBEHENIN1-MONOBEHENINKeMester 6500MONODOCOSANOINDocosanoin, Mono- (7CI)Monostearin Impurity 37Monobehenin, 10 mM in DMSO

6916-74-1glycerol behenateDocosanoic acid, 2,3-dihydroxypropyl esterDocosanoic acid, ester with 1,2,3-propanetriolDocosanoic acid, monoester with glycerol1,2,3-Propanetriol docosanoateGlyceryl tribehenate; Glyceryl tridocosanoate; Lipovol GTBglycerine monobehenate

Database identifiers

CAS: 30233-64-8、6916-74-1、77538-19-3
PubChem CID: 5362585
DTXSID: DTXSID701015809

Properties

Computed structural properties

XLogP: 9.6
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 24
Heavy atoms: 29
Formal charge: 0
Complexity: 333

Experimental & physicochemical properties

Physical DescriptionLiquid; Other Solid

Physicochemical properties

Density: 0.93 · 0.93[at 20℃]
vapor pressure: 0.001 Pa · 0.001Pa at 25℃
solubility: Soluble, when heated, in chloroform and dichloromethane and in many organic solvents; slightly soluble in hot ethanol (96%); practically insoluble in cold ethanol (95%), hexane, mineral oil, and water.
form: A solid
color: White to off-white
Water Solubility: 100 ng/L · 100ng/L at 25℃
Cosmetics Ingredients Functions: SURFACTANT - EMULSIFYINGSKIN CONDITIONING - EMOLLIENT
InChI: InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3
InChIKey: OKMWKBLSFKFYGZ-UHFFFAOYSA-N
SMILES: C(CCCCCCCCCCCCCCCCCCC)CC(=O)OCC(O)CO

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 100% (126 of 126) of all reports.

Not Classified

Aggregated GHS information provided per 126 reports by companies from 1 notifications to the ECHA C&L Inventory.

This chemical does not meet GHS hazard criteria for 100% (18 of 18) of all reports.

Not Classified

Aggregated GHS information provided per 18 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 6 items

Chemical: Docosanoic acid, ester with 1,2,3-propanetriol

Chemical: Docosanoic acid, monoester with 1,2,3-propanetriol

Docosanoic acid, ester with 1,2,3-propanetriol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Docosanoic acid, ester with 1,2,3-propanetriol are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 01-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/15864

Other Safety InformationIMAP assessments - Docosanoic acid, monoester with 1,2,3-propanetriol: Environment tier I assessment

Hazard Classes and Categories · 2 items

Not Classified

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Uses & manufacturing

U.S. Production2023: 50,000 - <250,000 lb

Industry UsesDefoamer

General Manufacturing Information · 3 items

All Other Basic Organic Chemical Manufacturing

Docosanoic acid, monoester with 1,2,3-propanetriol: ACTIVE

Docosanoic acid, ester with 1,2,3-propanetriol: ACTIVE

Applications

DescriptionMonodocosanoin is a monoacylglycerol that contains docosanoic acid (Item No. 9000338) at one position.WARNING This product is not for human or veterinary use.