ドデカン酸1-メチルエチル
Isopropyl dodecanoate
基本情報
- CAS
10233-13-3- 標準SMILES
CCCCCCCCCCCC(=O)OC(C)C- InChIKey
UJPPXNXOEVDSRW-UHFFFAOYSA-N- 分子式
- C15H30O2
- 平均分子量
- 242.4 g/mol
- 単同位体質量
- 242.2245802
概要
Isopropyl dodecanoate is a fatty acid ester obtained by the formal condensation of carboxy group of dodecanoic acid with propan-2-ol. A metabolite found in human saliva. It has a role as a human metabolite. It is an isopropyl ester and a fatty acid ester. It is functionally related to a dodecanoic acid.
名称と識別子
- 優先名称
- Isopropyl dodecanoate
- IUPAC
- propan-2-yl dodecanoate
- 現地名
- ドデカン酸1-メチルエチル
- 英語名
- ISOPROPYL LAURATE
- 分子式
- C15H30O2
- 分子量
- 242.4
名称と別名
Isopropyl dodecanoateISOPROPYL LAURATEpropan-2-yl dodecanoateDodecanoic acid, 1-methylethyl esterUNII-U0JQ94LABMU0JQ94LABMEINECS 233-560-1iso-Propyl dodecanoateAEC ISOPROPYL LAURATEDUB LAIPLEXOL IPLWE(2:0(1Me)/12:0)
名称をさらに表示
ドデカン酸イソプロピルドデカン酸1-メチルエチルラウリン酸イソプロピルイソプロピル＝ドデカノアートisopropyl1-MethylethyldodecanoateIsopropyllauratLauric acid isopropyl esterdodecanoicacidisopropylesterTIANFU-CHEM ISOPROPYL LAURATEDodecanoicacid,1-methylethylester
DTXSID3041904ISOPROPYL LAURATE [INCI]CHEBI:89676Dodecanoic acid methylethyl esterEC 233-560-1Isopropyl lauric acidIsopropyl_lauric acidRefChem:149816
データベース識別子
- CAS
10233-13-3- PubChem CID
- 25068
- DTXSID
DTXSID3041904- ChEBI
CHEBI:89676- UNII
- U0JQ94LABM
- EC Number
- 233-560-1
- Nikkaji
- J183.057K
物性
構造計算による物性
- XLogP
- 6.1
- 極性表面積
- 26.3 Ų
- 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
- 12
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 176
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Cosmetics
Cosmetic ingredients (Isopropyl Laurate) -> CIR (Cosmetic Ingredient Review)
Binding; Emollient; Skin conditioning
SpringerMaterials PropertiesBoiling point
Flavoring AgentsEU Flavoring substances
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionLiquid
Collision Cross Section165.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3041904]
物理化学的性質
- 融点
- 4.2 °C · 4.2°C (estimate)
- 沸点
- 285.23 °C · 285.23°C (estimate)
- 比重(密度)
- 0.8536 · 0.8536
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (196 of 196) of all reports.
Not Classified
Aggregated GHS information provided per 196 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Dodecanoic acid, 1-methylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Dodecanoic acid, 1-methylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Dodecanoic acid, 1-methylethyl 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)
REACH registered substance: Isopropyl laurate (EC: 233-560-1)
Dodecanoic acid, 1-methylethyl 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 human health
Hazard Classes and CategoriesNot Classified
毒性情報
Toxicity Summary
The CIR Expert Panel concluded that the alkyl esters, listed subsequently, are safe in the present practices of use and concentration described in this safety assessment when formulated to be non-irritating.
Safe for use in cosmetics, with qualifications
安全データ
- wgk
- nwg
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
UsesCIR ingredient: Isopropyl Laurate
U.S. Production2023: <75,000 lb
Consumer UsesIntermediate
Industry UsesLubricating agent
Use ClassificationCosmetics -> Binding; Emollient; Skin conditioning
General Manufacturing Information
Printing Ink Manufacturing
Dodecanoic acid, 1-methylethyl ester: ACTIVE
応用分野
説明Isopropyl laurate is an ester with the formula C15H30O2and has low toxicity. Due to its physicochemical properties, it has a wide range of uses, as a flavoring agent for fragrances, lubricants, surfactants, or emerging solvents. Industrially, isopropyl laurate is prepared by esterification of lauric acid and isopropanol in the presence of a catalyst.
使用Isopropyl laurate can be used in the preparation of cosmetic products. Since it can supply an odor similar to alcohol, it is used as an ingredient in perfumes with a maximum concentration of 8%. It has moisturizing, emollient, emulsifying, and surfactant properties, and it can also be added to lotions, facial cosmetics, soaps, and shampoos. It can prepare lubricants. It has low toxicity to the human body, so it is used as a lubricant in lamination processing and food packaging production. In addition, it has a lower boiling point than ordinary industrial lubricants and can be removed at low temperatures. It acts as a solvent. Since it is a long-chain ester, it can replace other non-biodegradable short- and medium-chain esters. It has good solubility, high boiling point, good flow characteristics, and gloss, replacing many toxic and persistent industrial solvents in the environment.It can be used as a binder for cigarette filters or as a plasticizer in polymers such as food packaging and toys.
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