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

概要

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.

名称と識別子

優先名称: Glyceryl Monobehenate
IUPAC: 2,3-dihydroxypropyl docosanoate
現地名: ドコサン酸とプロパン-1，2，3-トリオールのモノエステル
英語名: MONOBEHENIN
分子式: C25H50O4
分子量: 414.66

名称と別名

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

名称をさらに表示

ドコサン酸とプロパン-1，2，3-トリオールのモノエステル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

データベース識別子

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

物性

構造計算による物性

XLogP: 9.6
極性表面積: 66.8 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 24
重原子数: 29
形式電荷: 0
複雑度: 333

実験および物理化学的性質

Physical DescriptionLiquid; Other Solid

物理化学的性質

比重(密度): 0.93 · 0.93[at 20℃]
蒸気圧: 0.001 Pa · 0.001Pa at 25℃
溶解性: 96 %）に溶けにくく、冷エタノール · 加熱するとクロロホルム、ジクロロメタン、各種有機溶媒に溶け、熱エタノール（96%）に溶けにくく、冷エタノール（95%）、ヘキサン、鉱物油、水にほとんど溶けない。
外見: A solid
色: White to off-white
水溶解度: 100 ng/L · 100ng/L at 25℃
化粧品成分の機能: 界面活性剤 - 乳化剤皮膚コンディショニング剤 - 保湿剤
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の化学物質情報: 1 · Docosanoic acid, monoester with 1,2,3-propanetriol (30233-64-8)

化学的性質

化学的特性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.

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Regulatory Information · 6 件

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 件

Not Classified

安全データ

tsca: TSCA listed

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

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

Industry UsesDefoamer

General Manufacturing Information · 3 件

All Other Basic Organic Chemical Manufacturing

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

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

調製方法 · 1 件

Glyceryl 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.