Glyceryl Monobehenate (HCID 5362585)

개요

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.

이름 및 식별자

우선 이름: Glyceryl Monobehenate
IUPAC: 2,3-dihydroxypropyl docosanoate
현지명: 모노베헤닌
영어명: MONOBEHENIN
분자식: C25H50O4
분자량: 414.66

이름 및 동의어

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

이름 더 보기

모노베헤닌Glycetyl 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

데이터베이스 식별자

CAS: 30233-64-8、6916-74-1、77538-19-3
PubChem CID: 5362585
DTXSID: DTXSID701015809
ChEBI: CHEBI:142497
UNII: A626UU0W2A
EC Number: 250-097-0、278-717-5
Nikkaji: J815.979C

물성

구조 계산 물성

XLogP: 9.6
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 24
무거운 원자 수: 29
형식 전하: 0
복잡도: 333

실험 및 물리화학적 성질

Physical DescriptionLiquid; Other Solid

물리화학적 성질

밀도: 0.93 · 0.93[at 20℃]
증기압: 0.001 Pa · 0.001Pa at 25℃
용해도: 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.
물리적 상태: 고체
색상: White to off-white
수용성: 100 ng/L · 100ng/L at 25℃
화장품 원료 기능: 계면활성제 - 유화제피부 컨디셔닝 - 보습제
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
LogP: 8.58 at · 8.58 at 25℃
EPA: 1 · Docosanoic acid, monoester with 1,2,3-propanetriol (30233-64-8)

화학적 성질

Glyceryl behenate occurs as a fine white-yellow powder, as a hard waxy mass or pellet, or as white or almost white unctuous flakes. It has a faint odor.

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

Regulatory Information · 6건

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 · 2건

Not Classified

안전 데이터

tsca: TSCA listed
기존화학 물질: KE-12785

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

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

Industry UsesDefoamer

General Manufacturing Information · 3건

All Other Basic Organic Chemical Manufacturing

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

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

제조 방법 · 1건

생산 방법Glyceryl behenate is prepared by the esterification of glycerin by behenic acid (C22 fatty acid) without the use of catalysts. In the case of Compritol 888 ATO (Gattefosse′), raw materials used are of vegetable origin, and the esterified material is atomized by spraycooling.