(Z)-9-オクタデセン酸3-ヒドロキシ-2,2-ビス(ヒドロキシメチル)プロピル

Pentaerythritol monooleate

HCID 6436366CAS 10332-32-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)(CO)CO
InChIKey: QQVGEJLUEOSDBB-KTKRTIGZSA-N
分子式: C23H44O5
平均分子量: 400.6 g/mol
単同位体質量: 400.31887451

名称と識別子

優先名称: Pentaerythritol monooleate
IUPAC: [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-octadec-9-enoate
現地名: (Z)-9-オクタデセン酸3-ヒドロキシ-2,2-ビス(ヒドロキシメチル)プロピル
英語名: 3-hydroxy-2,2-bis(hydroxymethyl)propyl oleate
分子式: C23H44O5
分子量: 400.59

名称と別名

Pentaerythritol monooleate10332-32-83-Hydroxy-2,2-bis(hydroxymethyl)propyl oleatepentaerythrityl monooleate46V85GPR8M9-Octadecenoic acid (9Z)-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl esterEINECS 233-723-7AI3-07501DTXSID308931099-Octadecenoic acid, (Z)-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl esterRefChem:859743DTXCID301323054

名称をさらに表示

オレイン酸2,2-ビス(ヒドロキシメチル)-3-ヒドロキシプロピル(Z)-9-オクタデセン酸3-ヒドロキシ-2,2-ビス(ヒドロキシメチル)プロピル3-ヒドロキシ-2，2-ビス（ヒドロキシメチル）プロピル＝オレアート3-ヒドロキシ-2,2-ビス(ヒドロキシメチル)プロピル (9Z)-オクタデカ-9-エノアートPentaerythritol oleate (PEO)Oleic acid 2,2-bis(hydroxymethyl)-3-hydroxypropyl ester(Z)-9-Octadecenoic acid 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-octadec-9-enoateUNII-46V85GPR8Mpentaerythritol mono-oleateSCHEMBL1455473-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL (9Z)-OCTADEC-9-ENOATENS00086455Q27258960

データベース識別子

CAS: 10332-32-8
PubChem CID: 6436366
DTXSID: DTXSID30893109
UNII: 46V85GPR8M
EC Number: 233-723-7
Nikkaji: J236.770J

物性

構造計算による物性

XLogP: 5.7
極性表面積: 87 Å²
水素結合供与体数: 3
水素結合受容体数: 5
回転可能結合数: 21
重原子数: 28
形式電荷: 0
複雑度: 369

実験および物理化学的性質

Physical DescriptionLiquid

物理化学的性質

沸点: 523.6 · 523.6±50.0 °C(Predicted)
比重(密度): 1.006 · 1.006±0.06 g/cm3(Predicted)
酸解離定数(Pka): 13.51 · 13.51±0.10(Predicted)
InChI: InChI=1S/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)28-21-23(18-24,19-25)20-26/h9-10,24-26H,2-8,11-21H2,1H3/b10-9-
InChIKey: QQVGEJLUEOSDBB-KTKRTIGZSA-N
SMILES: C(OCC(CO)(CO)CO)(=O)CCCCCCC/C=C\CCCCCCCC
EPAの化学物質情報: 9 · 9-Octadecenoic acid (9Z)-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester (10332-32-8)

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (59 of 59) of all reports.

Not Classified

Aggregated GHS information provided per 59 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 9-Octadecenoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propylester, (Z)-

9-Octadecenoic acid (9Z)-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 9-Octadecenoic acid (9Z)-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester 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)

9-Octadecenoic acid (9Z)-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

EPA Safer ChemicalChemical: Pentaerythritol monooleate

Hazard Classes and CategoriesNot Classified

安全データ

tsca: TSCA listed

化学と産業

用途と製造

U.S. Production2023: 75,000 - <500,000 lb

Consumer UsesLubricating agent

Industry UsesNot Known or Reasonably Ascertainable

Use Classification · 2 件

EPA Safer Chemical Functional Use Classes -> Solvents

Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern

General Manufacturing Information · 2 件

Petroleum Lubricating Oil and Grease Manufacturing

9-Octadecenoic acid (9Z)-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester: ACTIVE

サプライヤー35 社

南通鲁尔化工有限公司18012215199 · [email protected]

桑达化工（南通）有限公司0513-88168817 13862717117 · [email protected]

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

山东西亚化学有限公司13355009207 13355009207 · [email protected]