CAS 37172-53-5 Methyl hexyl cyclopentanone carboxylate (HCID 162249)

基本情報

CAS: 37172-53-5
標準SMILES: CCCCCCC1C(=O)CCC1C(=O)OC
InChIKey: IPWBXORAIBJDDQ-UHFFFAOYSA-N
分子式: C13H22O3
平均分子量: 226.31 g/mol
単同位体質量: 226.15689456

名称と識別子

優先名称: Methyl hexyl cyclopentanone carboxylate
IUPAC: methyl 2-hexyl-3-oxocyclopentane-1-carboxylate
現地名: 2-ヘキシル-3-オキソシクロペンタンカルボン酸メチル
英語名: Methyl 2-Hexyl-3-oxocyclopentanecarboxylate
分子式: C13H22O3
分子量: 226.31

名称と別名

37172-53-5Methyl 2-hexyl-3-oxocyclopentanecarboxylate2JE1P6GLJFCyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl esterPFW DIHYDRO ISOJASMONATEDTXSID5052048METHYL HEXYL CYCLOPENTANONE CARBOXYLATERefChem:817775DTXCID0030615METHYL HEXYL CYCLOPENTANONE CARBOXYLATE [INCI]253-379-1Dihydrojasmonate

名称をさらに表示

2-ヘキシル-3-オキソシクロペンタンカルボン酸メチルメチル=2-ヘキシル-3-オキソシクロペンタンカルボキシラートDIHYDROISOJASMONATEXOVERT HIGH IMPACTRUBARBUS HIGH IMPACTTROPALONE HIGH IMPACTDIHYDRO ISOJASMONATE(TM)Methyldihydroisojasmonatedihydroisojasmonate methyl esterMethyl (2-amyl-3-oxocyclopentyl)acetate

methyl 2-hexyl-3-oxocyclopentane-1-carboxylate2-HEXYL-3-OXO-CYCLOPENTANECARBOXYLIC ACID, METHYL ESTERDihydro isojasmonateUNII-2JE1P6GLJFEINECS 253-379-12-n-Hexy-3-methoxycarbonylcyclopentanoneSCHEMBL1142972-Hexyl-3-oxocyclopentanecarboxylic acid, methyl ester

データベース識別子

CAS: 37172-53-5
PubChem CID: 162249
DTXSID: DTXSID5052048
UNII: 2JE1P6GLJF
EC Number: 253-379-1
Nikkaji: J260.753K

物性

構造計算による物性

XLogP: 3
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 7
重原子数: 16
形式電荷: 0
複雑度: 248

物理化学的性質

沸点: 308.6 · 308.6±35.0 °C(Predicted)
比重(密度): 0.999 · 0.999±0.06 g/cm3(Predicted)
蒸気圧: 0.042 Pa · 0.042Pa at 20℃
臭い (Odor): 100 %で。グリーン · 100.00%で。グリーンジャスミンフローラルフレッシュオイリーハーブ
においのタイプ: 花柄
水溶解度: 186 mg/L · 186mg/L at 20.1℃
化粧品成分の機能: 香料香料トニック
LogP: 3.2 at · 3.2 at 22℃
EPAの化学物質情報: 2 · Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester (37172-53-5)

化学的性質 · 1 件

化学的特性Methyl 2-Hexyl-3-oxocyclopentanecarboxylate is a colorless liquid with a longlasting, floral, jasmine-like odor that has only little of the fatty aspect characteristic of many jasmine fragrances. The product has not been found in nature. The title compound can be prepared by condensing an alkyl -bromocaprylate with a trialkyl propane-1,1,3-tricarboxylate to give a substituted cyclopentanone. Hydrolysis, decarboxylation, and esterification of the resulting monocarboxylic acid with methanol yield the desired ester. Trialkyl propane-1,1,3- tricarboxylates can be prepared by Michael addition of dialkyl malonates to alkyl acrylates. The compound is used in perfumery in floral compositions.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 92.3% (1525 of 1652) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 1525 of 1652 companies (only 7.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 1652 reports by companies from 4 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1525 of 1652 reports by companies.；There are 3 notifications provided by 127 of 1652 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: Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester

Status: Active Update: 25-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/28081

Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

法規制情報

Regulatory Information · 3 件

Chemical: Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester

Status: Active Update: 25-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/28081

Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

安全データ

化学と産業

用途と製造

Household ProductsInformation on 105 consumer products that contain Methyldihydrojasmonate in the following categories is provided:；• Commercial / Institutional；• Inside the Home；• Landscaping/Yard；• Personal Care；• Pesticides

Use Classification · 2 件

Fragrance Ingredients

Cosmetics -> Tonic

General Manufacturing InformationCyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester: ACTIVE