CAS 13148-83-9 Methyl 3-oxocyclohexane-1-carboxylate (HCID 566099)

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Basic information

CAS: 13148-83-9
Standard SMILES: COC(=O)C1CCCC(=O)C1
InChIKey: MAEFSJWFUPHVPY-UHFFFAOYSA-N
Molecular formula: C8H12O3
Average molar mass: 156.18 g/mol
Monoisotopic mass: 156.07864424

Names & identifiers

Preferred name: Methyl 3-oxocyclohexane-1-carboxylate
IUPAC: methyl 3-oxocyclohexane-1-carboxylate
English name: 3-OXO-CYCLOHEXANECARBOXYLIC ACID METHYL ESTER
Molecular formula: C8H12O3
Molecular weight: 156.18

Names & synonyms

methyl 3-oxocyclohexane-1-carboxylateRefChem:815627829-380-3Methyl 3-oxocyclohexanecarboxylate13148-83-93-OXO-CYCLOHEXANECARBOXYLIC ACID METHYL ESTERCyclohexanecarboxylic acid, 3-oxo-, methyl esterMFCD090319963-oxo-1-cyclohexanecarboxylic acid methyl esterCyclohexanecarboxylicacid, 3-oxo-, methyl esterSCHEMBL1700624Methyl3-oxocyclohexanecarboxylate

Show more names

3-oxocyclohexane-1-carboxylic acid methyl ester

DTXSID80340613NAA14883Methyl 3-oxocyclohexanecarboxylate #AKOS006291098PB40019PB41896AS-55145SY041265

Database identifiers

CAS: 13148-83-9
PubChem CID: 566099
DTXSID: DTXSID80340613
EC Number: 829-380-3
Nikkaji: J1.617.114J

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 174

Physicochemical properties

Boiling point: 121 · 121-123 °C(Press: 16 Torr)
Density: 1.111 · 1.111±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H335-H319-H315
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 2918300090 · 2918300090

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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2918300090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H335-H319-H315
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P