Ethyl 3-oxocyclohexanecarboxylate

HCID 118096CAS 33668-25-6

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)C1CCCC(=O)C1
InChIKey: YLRVJPQVDQQBOX-UHFFFAOYSA-N
Molecular formula: C9H14O3
Average molar mass: 170.21 g/mol
Monoisotopic mass: 170.09429431

Names & identifiers

Preferred name: Ethyl 3-oxocyclohexanecarboxylate
IUPAC: ethyl 3-oxocyclohexane-1-carboxylate
English name: Ethyl 3-oxocyclohexane-1-carboxylate
Molecular formula: C9H14O3
Molecular weight: 170.21

Names & synonyms

33668-25-6Ethyl 3-oxocyclohexanecarboxylateEINECS 251-626-8RefChem:138718251-626-8ethyl 3-oxocyclohexane-1-carboxylateethyl 3-oxocyclohexane-1-carbo xylateMFCD00205583Ethyl Cyclohexanone-beta-carboxylateCyclohexanecarboxylic acid, 3-oxo-, ethyl ester3-Oxocyclohexanecarboxylic acid ethyl esterEthyl3-oxocyclohexane-1-

Show more names

3-oxyclohexanethyl formateEthyl 3-oxo-cyclohexane formateEthyl Cyclohexanone-β-carboxylateETHYL 3-OXOCYCLOHEXANE-l-CARBOXYLATEEthyl 3-oxocyclohexane-1-carboxylate 97+%3-Cyclohexanonecarboxylic acid ethyl ester3-Oxocyclohexane-1-carboxylic acid ethyl ester

SCHEMBL141713DTXSID20955285ethyl 3-ketocyclohexanecarboxylateEthyl cyclohexanone-ss-carboxylateCS-D0405ethyl 2-oxocyclohexane-4-carboxylateEthyl Cyclohexanone- beta-carboxylateSBB054035

Database identifiers

CAS: 33668-25-6
PubChem CID: 118096
DTXSID: DTXSID20955285
EC Number: 251-626-8
Nikkaji: J308.516C

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: 186

Physicochemical properties

Boiling point: 249 ℃ · 249℃
Density: 1.083 · 1.083
Flash point: 104 ℃ · 104℃
storage temp.: 2 · 2-8°C
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3
InChIKey: YLRVJPQVDQQBOX-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)CCCC(=O)C1
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 2918199890 · 2918199890
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 1 · Eye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.