Ethyl cyclohexanoate (HCID 18686)

Overview

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.

Names & identifiers

Preferred name: Ethyl cyclohexanoate
IUPAC: ethyl cyclohexanecarboxylate
English name: Cyclohexanecarboxylic acid ethyl ester
Molecular formula: C9H16O2
Molecular weight: 156.22

Names & synonyms

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

Show more names

FEMA 3544RARECHEM AL BI 0002CARBETHOXYCYCLOHEXANEcyclohexylethyl formateETHYLCYCLOHEXYLMETHANOATEethylcyclohexylcarboxylateCyclohexanecarboxylic acid ethyl

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 126

Experimental & physicochemical properties

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 items

Insoluble in water; soluble in fat

Miscible at room temperature (in ethanol)

Physicochemical properties

Melting point: 120 °C · 120 °C
Boiling point: 194 · 194-196°C
Density: 0 · 0,936 g/cm3
refractive index: 1.442 · 1.4420
FLAVIS Number: 9.534 · 09.534 | Ethyl cyclohexanecarboxylate
FEMA: 3544 · 3544 | ETHYL CYCLOHEXANECARBOXYLATE
Flash point: 194 · 194-196°C
storage temp.: Sealed in dry,Room Temperature
Appearance: Colorless to light yellow Liquid
Odor: 100 % · at 100.00 %. fruity cheese winey
Odor Type: cheesy
Water Solubility: Insoluble in water.
JECFA Number: 963 · 963
BRN: 2042698 · 2042698
LogP: 2.77 · 2.77
CAS DataBase Reference: 3289 · 3289-28-9(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): ETHYL CYCLOHEXANECARBOXYLATE
FDA UNII: 87937 T10YQ · 87937T10YQ
NIST Chemistry Reference: Ethyl cyclohexanecarboxylate(3289-28-9)
EPA Substance Registry System: Cyclohexanecarboxylic acid, ethyl ester (3289-28-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Safety Statements: 23 · 23-24/25
RTECS: 8490000 · GU8490000
TSCA: TSCA listed
HS Code: 2916200090 · 2916200090

Safety & regulation

GHS classification

GHS Classification · 3 items

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.

Hazard information

Regulatory Information · 3 items

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

Safety data

tsca: TSCA listed
rtecs: GU8490000
hs_code: 2916200090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

Use Classification · 4 items

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

Applications

OccurrenceReported found in rum.

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

Upstream & downstream products

Downstream products

Suppliers50 total

上海康恩博医药科技有限公司17510465506 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海腾准生物科技有限公司19821570922 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 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 an ethyl ester and a volatile organic compound. It is functionally related to a cyclohexanecarboxylic acid.