CAS 24731-17-7 Ethyl 2-oxocyclohexylacetate (HCID 91229)

Substructure search Find similar structures

Basic information

CAS: 24731-17-7
Standard SMILES: CCOC(=O)CC1CCCCC1=O
InChIKey: ZZWSNYNCRUZSPR-UHFFFAOYSA-N
Molecular formula: C10H16O3
Average molar mass: 184.23 g/mol
Monoisotopic mass: 184.10994437

Names & identifiers

Preferred name: Ethyl 2-oxocyclohexylacetate
IUPAC: ethyl 2-(2-oxocyclohexyl)acetate
English name: Ethyl 2-cyclohexanoneacetate
Molecular formula: C10H16O3
Molecular weight: 184.23

Names & synonyms

24731-17-7Cyclohexaneacetic acid, 2-oxo-, ethyl esterEthyl 2-oxocyclohexylacetateEINECS 246-435-1DTXSID201261267NSC 62116RefChem:594508DTXCID001691965246-435-1ethyl 2-(2-oxocyclohexyl)acetateEthyl 2-cyclohexanoneacetateEthyl 2-oxocyclohexaneacetate

Show more names

ethyl 2-cyclohexanonacetateETHYL 2-OXOCYCLOHEXANE-ACETATEEthyl 2-cyclohexanoneacetate,97%Ethyl 2-cyclohexanoneacetate 97%2-Oxocyclohexylacetic acid ethyl ester

MFCD00001638Ethyl 2-cyclohexanone acetateethyl (2-oxocyclohexyl)acetateVCA7V5RXX9NSC-62116ethyl(2-oxocyclohexyl)acetateUNII-VCA7V5RXX9NCIOpen2_003770

Database identifiers

CAS: 24731-17-7
PubChem CID: 91229
DTXSID: DTXSID201261267
UNII: VCA7V5RXX9
EC Number: 246-435-1
Nikkaji: J286.384G

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 198

Physicochemical properties

Density: 1.02 g/mL · 1.02 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.458(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Store at room temperature
form: Liquid
color: Clear colorless to yellow
InChI: 1S/C10H16O3/c1-2-13-10(12)7-8-5-3-4-6-9(8)11/h8H,2-7H2,1H3
InChIKey: ZZWSNYNCRUZSPR-UHFFFAOYSA-N
SMILES: CCOC(=O)CC1CCCCC1=O
FDA UNII: 7 V5RXX9 · VCA7V5RXX9
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationCyclohexaneacetic acid, 2-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)