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

HCID 100993CAS 42131-27-1

基本情報

標準SMILES: CC(C)CCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChIKey: WAYINTBTZWQNSN-UHFFFAOYSA-N
分子式: C22H44O2
平均分子量: 340.6 g/mol
単同位体質量: 340.33413064

名称と識別子

優先名称: Hexanoic acid, 3,5,5-trimethyl-, isotridecyl ester
IUPAC: 11-methyldodecyl 3,5,5-trimethylhexanoate
英語名: isotridecyl 3,5,5-trimethylhexanoate
分子式: C22H44O2
分子量: 340.58356

名称と別名

59231-37-7Isotridecyl 3,5,5-trimethylhexanoateWickenol 153EINECS 261-675-7Hexanoic acid, 3,5,5-trimethyl-, isotridecyl esterDTXSID70866751Isomeric tetramethyl-1-nonyl 3,5,5-trimethyl hexanoateRefChem:787366DTXCID70815007261-675-711-methyldodecyl 3,5,5-trimethylhexanoateSCHEMBL8575386

名称をさらに表示

DTXSID00275958DB-308151NS000138023,5,5-trimethylhexanoic acid-isotridecyl esterQ27292590

データベース識別子

CAS: 42131-27-1、59231-37-7、60892-53-7
PubChem CID: 100993
UNII: WEF51750MT
EC Number: 261-675-7
Nikkaji: J3.586.479B

物性

構造計算による物性

XLogP: 8.9
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: 16
重原子数: 24
形式電荷: 0
複雑度: 302

物理化学的性質

沸点: 161 ℃[at · 161℃[at 101 325 Pa]
比重(密度): 0.86 · 0.86[at 20℃]
蒸気圧: 0.001 Pa · 0.001Pa at 20℃
臭い (Odor): 100 · 100.00?%で。当たり障りのない
水溶解度: 250 ng/L · 250ng/L at 25℃
化粧品成分の機能: 皮膚コンディショニング剤 - 保湿剤スキンコンディショニング
LogP: 9.45 at · 9.45 at 25℃
EPAの化学物質情報: 3 · Isotridecyl 3,5,5-trimethylhexanoate (59231-37-7)

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (24 of 24) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 24 of 24 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 24 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 24 of 24 reports by companies.；There are 0 notifications provided by 0 of 24 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 3 件

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

Status: Active Update: 23-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/26650

Hexanoic acid, 3,5,5-trimethyl-, isotridecyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesNot Classified

法規制情報

Regulatory Information · 3 件

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

Status: Active Update: 23-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/26650

安全データ

tsca: TSCA listed

化学と産業

用途と製造

Use ClassificationCosmetics -> Emollient; Skin conditioning

General Manufacturing InformationHexanoic acid, 3,5,5-trimethyl-, isotridecyl ester: ACTIVE

サプライヤー9 社

北京华美互利生物化工010-56205725 · [email protected]

湖北兴琰新材料科技有限公司13129948835 · [email protected]

武汉贝乐叶生物医药科技有限公司15871353653 18086118076 · [email protected]

湖北楚盛威化工有限公司87891008 18971625309 · [email protected]

Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]

補足説明

定義本品は、イソノナン酸とイソトリデシルアルコールのエステルであり、次の化学式で表される。