Ethyl 4-oxocyclohexanecarboxylate (HCID 317638)

Overview

Ethyl 4-oxocyclohexanecarboxylate is an ethyl ester resulting from the formal condensation of the carboxy group of 4-oxocyclohexanecarboxylic acid with ethanol. It is a member of cyclohexanones, an ethyl ester and a cyclohexanecarboxylate ester. It is functionally related to a 4-oxocyclohexanecarboxylic acid.

Names & identifiers

Preferred name: Ethyl 4-oxocyclohexanecarboxylate
IUPAC: ethyl 4-oxocyclohexane-1-carboxylate
English name: Ethyl 4-oxocyclohexanecarboxylate
Molecular formula: C9H14O3
Molecular weight: 170.21

Names & synonyms

Ethyl 4-oxocyclohexanecarboxylate17159-79-4ethyl 4-oxocyclohexane-1-carboxylate4-(Ethoxycarbonyl)-1-cyclohexanoneEthyl 4-Cyclohexanonecarboxylate4-oxo-cyclohexanecarboxylic acid ethyl ester8L96JCJ75YEC 628-731-6NSC 250674NSC-2506744-ketocyclohexanecarboxylic acid ethyl esterDTXSID10312146

Show more names

ethyl 4-oxocyclohexancarboxylateE2KH4-oxocycL4-cyclohexanateEthyl-4-oxocyclohexanoate

RefChem:595494DTXCID60263270628-731-6MFCD000132854-(Ethoxycarbonyl)cyclohexanoneEthyl cyclohexanone-4-carboxylate4-Cyclohexanonecarboxylic Acid Ethyl Ester4-ethoxycarbonylcyclohexanone

Database identifiers

CAS: 17159-79-4
PubChem CID: 317638
DTXSID: DTXSID10312146
ChEBI: CHEBI:166505
UNII: 8L96JCJ75Y
EC Number: 628-731-6、921-755-0
Nikkaji: J1.221.537A

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 176

Physicochemical properties

Melting point: 221 · 221-226 °C
Boiling point: 150 · 150-152 °C/40 mmHg (lit.)
Density: 1.068 g/mL · 1.068 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.461(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, Methanol
form: Liquid
Specific Gravity: 1.07 · 1.07
color: Clear colorless to yellow
Water Solubility: insoluble
BRN: 2520501 · 2520501
InChI: InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3
InChIKey: ZXYAWONOWHSQRU-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)CCC(=O)CC1
CAS DataBase Reference: 17159 · 17159-79-4(CAS DataBase Reference)
FDA UNII: 8 L96JCJ75Y · 8L96JCJ75Y
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
Hazard Note: Harmful/Irritant
HazardClass: IRRITANT
HS Code: 29183000 · 29183000
Storage Class: 10 · 10 - Combustible liquids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2% (1 of 50) of reports.

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 22-08-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/5981

Hazard Classes and CategoriesSkin Irrit. 2 (98%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29183000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Harmful/Irritant
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 3 items

UsesEmployed in the preparation of dopamine agonists1 and the skeleton of tetracyclic diterpenes.2

UsesEmployed in the preparation of dopamine agonists and the skeleton of tetracyclic diterpenes.

UsesEthyl 4-oxocyclohexanecarboxylate is a cyclohexanone derivative used in the study of cyclohexanone monooxygenase and its mutants as catalysts.It is also employed in the preparation of dopamine agonists1 and the skeleton of tetracyclic diterpenes.

Upstream & downstream products

Downstream products

Suppliers50 total

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

西安凯美科新材料有限公司13720451009 13720451009 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

Additional notes · 1 item

DefinitionChEBI: Ethyl 4-oxocyclohexanecarboxylate is an ethyl ester resulting from the formal condensation of the carboxy group of 4-oxocyclohexanecarboxylic acid with ethanol. It is an ethyl ester, a cyclohexanecarboxylate ester and a member of cyclohexanones. It is functionally related to a 4-oxocyclohexanecarboxylic acid.