Hexanoic acid, 3,5,5-trimethyl-, isodecyl ester

HCID 100992CAS 59231-35-5

基本情報

標準SMILES: CC(C)CCCCCCCOC(=O)CC(C)CC(C)(C)C
InChIKey: KJMXWSCWFWQVEK-UHFFFAOYSA-N
分子式: C19H38O2
平均分子量: 298.5 g/mol
単同位体質量: 298.28718046

名称と識別子

優先名称: Hexanoic acid, 3,5,5-trimethyl-, isodecyl ester
IUPAC: 8-methylnonyl 3,5,5-trimethylhexanoate

名称と別名

59231-35-5DTXSID10866750RefChem:146219DTXCID10815006Hexanoic acid, 3,5,5-trimethyl-, isodecyl esterIsodecyl 3,5,5-trimethylhexanoate8-methylnonyl 3,5,5-trimethylhexanoateSCHEMBL957367DB-2436073,5,5-trimethylhexanoic acid-isodecyl esterNS00013773

データベース識別子

CAS: 59231-35-5
PubChem CID: 100992
DTXSID: DTXSID10866750
EC Number: 261-674-1

物性

構造計算による物性

XLogP: 7.3
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 13
重原子数: 21
形式電荷: 0
複雑度: 263

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (13 of 13) of all reports.

Not Classified

Aggregated GHS information provided per 13 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Chemical: Hexanoic acid, 3,5,5-trimethyl-, isodecyl ester

Status: Active Update: 07-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/26647

Other Safety InformationIMAP assessments - Hexanoic acid, 3,5,5-trimethyl-, isodecyl ester: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

化学と産業

用途と製造

General Manufacturing InformationHexanoic acid, 3,5,5-trimethyl-, isodecyl ester: INACTIVE