시클로헥산카르복실산에틸에스테르

Ethyl cyclohexanoate

HCID 18686CAS 3289-28-9

기본 정보

표준 SMILES: CCOC(=O)C1CCCCC1
InChIKey: JJOYCHKVKWDMEA-UHFFFAOYSA-N
분자식: C9H16O2
평균 분자량: 156.22 g/mol
단동위원소 질량: 156.11502975

개요

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.

이름 및 식별자

우선 이름: Ethyl cyclohexanoate
IUPAC: ethyl cyclohexanecarboxylate
현지명: 시클로헥산카르복실산에틸에스테르
영어명: Cyclohexanecarboxylic acid ethyl ester
분자식: C9H16O2
분자량: 156.22

이름 및 동의어

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

이름 더 보기

시클로헥산카르복실산에틸에스테르FEMA 3544RARECHEM AL BI 0002CARBETHOXYCYCLOHEXANEcyclohexylethyl formateETHYLCYCLOHEXYLMETHANOATEethylcyclohexylcarboxylateCyclohexanecarboxylic acid ethyl

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 126

실험 및 물리화학적 성질

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 · 2건

Insoluble in water; soluble in fat

Miscible at room temperature (in ethanol)

물리화학적 성질

녹는점: 120 °C · 120 °C
끓는 점: 194 · 194-196°C
밀도: 0 · 0,936 g/cm3
굴절률: 1.442 · 1.4420
FEMA: 3544 · 3544 | ETHYL CYCLOHEXANECARBOXYLATE
인화점: 194 · 194-196°C
저장 조건: Sealed in dry,Room Temperature
냄새: 100 %에서 · 100.00%에서. 과일향, 치즈향, 와인향
냄새 유형: 치즈맛이 나는
수용성: 물에 불용성.
JECFA Number: 963 · 963
BRN: 2042698 · 2042698
LogP: 2.77 · 2.77
NIST: Ethyl cyclohexanecarboxylate(3289-28-9)
EPA: Cyclohexanecarboxylic acid, ethyl ester (3289-28-9)

화학적 성질

Ethyl cyclohexanecarboxylate has a cheese-like odor

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 3건

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

안전 데이터

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

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

Use Classification · 4건

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

응용 분야

출처Reported found in rum.

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