Methyl cyclohexanecarboxylate
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基本情報
- CAS
1215077-49-8- 標準SMILES
COC(=O)C1CCCCC1- InChIKey
ZQWPRMPSCMSAJU-UHFFFAOYSA-N- 分子式
- C8H14O2
- 平均分子量
- 142.2 g/mol
概要
Methyl cyclohexanecarboxylate is a methyl ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with methanol. It has a role as a flavouring agent and a human metabolite. It is a volatile organic compound and a methyl ester. It is functionally related to a cyclohexanecarboxylic acid.
名称と識別子
- 優先名称
- Methyl cyclohexanecarboxylate
- IUPAC
- methyl cyclohexanecarboxylate
- 英語名
- Cyclohexanecarboxylic Acid Methyl Ester-d11
- 分子式
- C8H14O2
- 分子量
- 142.2
名称と別名
Methyl cyclohexanecarboxylate4630-82-4Methyl cyclohexanoateHexahydrobenzoic acid methyl esterCYCLOHEXANECARBOXYLIC ACID, METHYL ESTERMethyl cyclohexylcarboxylateMethyl cyclohexylformateMethyl hexahydrobenzoatevanilla carboxylateFEMA No. 3568BRN 130635996144H696Q
名称をさらに表示
Cyclohexanecarboxylic Acid Methyl Ester-d11
Methyl ester of cyclohexanecarboxylic acidDTXSID9074303CHEBI:88845FEMA 3568RefChem:1113279225-050-2Cyclohexanecarboxylic Acid Methyl EsterC8H14O2
データベース識別子
- CAS
1215077-49-8- ChEBI
CHEBI:88845- UNII
- 96144H696Q
- EC Number
- 225-050-2
- Nikkaji
- J45.101K
物性
構造計算による物性補完中
- XLogP
- 2.2
- 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
- 2
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 114
実験および物理化学的性質
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesDielectric constant
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.990-0.999
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; miscible in fat
Miscible at room temperature (in ethanol)
Boiling Point
183.00 °C. @ 760.00 mm Hg
183 °C
Refractive Index1.439-1.447
Physical Description
Clear colorless liquid; [Sigma-Aldrich MSDS]
Clear, colourless liquid; cheese-like odour
物理化学的性質
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 8.3% (11 of 133) of reports.
Warning
H226 (91.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 133 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Cyclohexanecarboxylic acid, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexanecarboxylic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Sigma-Aldrich MSDS] See Cyclohexanecarboxylic acid.
Hazard Classes and CategoriesFlam. Liq. 3 (91.7%)
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
応用分野
使用Isotope labelled analog of Cyclohexanecarboxylic Acid Methyl Ester (C984010), an odorant found in virgin olive oil and green olives
上流・下流製品情報
上流原料
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