Ethylcyclohexancarboxylat

Ethyl cyclohexanoate

HCID 18686CAS 3289-28-9

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Grundinformationen

Standard-SMILES: CCOC(=O)C1CCCCC1
InChIKey: JJOYCHKVKWDMEA-UHFFFAOYSA-N
Summenformel: C9H16O2
Durchschnittliche Molmasse: 156,22 g/mol
Monoisotopische Masse: 156,11502975

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: Ethyl cyclohexanoate
IUPAC: ethyl cyclohexanecarboxylate
Lokaler Name: Ethylcyclohexancarboxylat
Englischer Name: Cyclohexanecarboxylic acid ethyl ester
Summenformel: C9H16O2
Molmasse: 156.22

Namen und Synonyme

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

Weitere Namen anzeigen

FEMA 3544RARECHEM AL BI 0002CARBETHOXYCYCLOHEXANEcyclohexylethyl formateETHYLCYCLOHEXYLMETHANOATEethylcyclohexylcarboxylateCyclohexanecarboxylic acid ethyl

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 126

Experimentelle und physikochemische Eigenschaften

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 Einträge

Insoluble in water; soluble in fat

Miscible at room temperature (in ethanol)

Physikochemische Eigenschaften

Schmelzpunkt: 120 °C · 120 °C
Siedepunkt: 194 · 194-196°C
Dichte: 0 · 0,936 g/cm3
Brechungsindex: 1.442 · 1.4420
FEMA: 3544 · 3544 | ETHYL CYCLOHEXANECARBOXYLATE
Flammpunkt: 194 · 194-196°C
storage temp.: Sealed in dry,Room Temperature
Geruch (Odor): 100 % · at 100.00 %. fruity cheese winey
Geruchsart: cheesy
Wasserlöslichkeit: Insoluble in water.
JECFA Number: 963 · 963
BRN: 2042698 · 2042698
LogP: 2.77 · 2.77
CAS Datenbank: 3289 · 3289-28-9(CAS DataBase Reference)
NIST chemische Informationen: Ethyl cyclohexanecarboxylate(3289-28-9)
EPA chemische Informationen: Cyclohexanecarboxylic acid, ethyl ester (3289-28-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

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

Sicherheitsdaten

tsca: TSCA listed
hs_code: 2916200090
RTECS-Nr.: GU8490000
safety_code: 23-24/25

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

Use Classification · 4 Einträge

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

Anwendungen

OccurrenceReported found in rum.

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