Ethyl cyclohexanoate (HCID 18686)

概要

Ethyl cyclohexanecarboxylate is an ethyl ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with ethanol. It has a role as a flavouring agent, a plant metabolite and a human metabolite. It is a volatile organic compound and an ethyl ester. It is functionally related to a cyclohexanecarboxylic acid.

名称と識別子

優先名称: Ethyl cyclohexanoate
IUPAC: ethyl cyclohexanecarboxylate
現地名: シクロヘキサン-1-カルボン酸エチル
英語名: Cyclohexanecarboxylic acid ethyl ester
分子式: C9H16O2
分子量: 156.22

名称と別名

ethyl cyclohexanoateRefChem:138903Ethyl cyclohexanecarboxylate3289-28-9cyclohexanecarboxylic acid ethyl esterCYCLOHEXANECARBOXYLIC ACID, ETHYL ESTEREthyl hexahydrobenzoateEthyl cyclohexylformateEthoxycarbonylcyclohexaneMFCD00041734FEMA No. 3544Ethyl cyclohexylcarboxylate

名称をさらに表示

シクロヘキサンカルボン酸エチルシクロヘキサン-1-カルボン酸エチルエチルシクロヘキサンカルボキシラートFEMA 3544RARECHEM AL BI 0002CARBETHOXYCYCLOHEXANEcyclohexylethyl formateETHYLCYCLOHEXYLMETHANOATEethylcyclohexylcarboxylateCyclohexanecarboxylic acid ethyl

Ethyl cyclohexylmethanoateEthyl cylcohexanecarboxylateNSC 5298NSC-52982-ethoxycarbonylcyclohexaneEthyl cyclohexanocarboxylateethyl 4-cyclohexanecarboxylateDTXSID7062958

データベース識別子

CAS: 3289-28-9
PubChem CID: 18686
DTXSID: DTXSID7062958
ChEBI: CHEBI:88965
UNII: 87937T10YQ
EC Number: 221-945-7
Nikkaji: J75.374B

物性

構造計算による物性

XLogP: 2.6
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: 3
重原子数: 11
形式電荷: 0
複雑度: 126

実験および物理化学的性質

SpringerMaterials PropertiesDielectric constant

FragrancesFragrance Ingredient (Ethyl cyclohexanecarboxylate) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.966-0.978 (20 °C)

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

Insoluble in water; soluble in fat

Miscible at room temperature (in ethanol)

物理化学的性質

融点: 120 °C · 120 °C
沸点: 194 · 194-196°C
比重(密度): 0 · 0,936 g/cm3
屈折率: 1.442 · 1.4420
FEMA: 3544 · 3544 | ETHYL CYCLOHEXANECARBOXYLATE
闪点: 194 · 194-196°C
貯蔵温度: Sealed in dry,Room Temperature
臭い (Odor): 100 %で。フルーティーなチーズワインのような · 100.00%で。フルーティーなチーズワインのような
においのタイプ: 俗っぽいです
水溶解度: 水に不溶。
JECFA Number: 963 · 963
BRN: 2042698 · 2042698
LogP: 2.77 · 2.77
CAS データベース: 3289 · 3289-28-9(CAS DataBase Reference)
NISTの化学物質情報: Ethyl cyclohexanecarboxylate(3289-28-9)
EPAの化学物質情報: Cyclohexanecarboxylic acid, ethyl ester (3289-28-9)

化学的性質

化学的特性Ethyl cyclohexanecarboxylate has a cheese-like odor

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 98.9% (90 of 91) of all reports.

Not Classified

Aggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Cyclohexanecarboxylic acid, ethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Cyclohexanecarboxylic acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

安全データ

tsca: TSCA listed
rtecs: GU8490000
hs_code: 2916200090
safety_code: 23-24/25

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationCyclohexanecarboxylic acid, ethyl ester: ACTIVE

応用分野

天然物の起源Reported found in rum.

使用Ethyl cyclohexanecarboxylate is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

調製方法 · 1 件

純化方法Ethyl cyclohexanecarboxylate [3289-28-9] M 156.2, b 76 -77o/10mm, 92 -93o/34mm, 196 -1 9 6 . 2o/760mm, d 4 0.955, n D 1.441. Wash the ester with N sodium hydroxide solution, then water, dry with Na2SO4 and distil it. The amide has m 185-186o. [Adkins & Cramer J Am Chem Soc 52 4355 1930, Newman & Walborsky J Am Chem Soc 72 4296 1950, Beilstein 9 III 17, 9 IV 18.]