CAS 5453-88-3 Ethyl 1-methyl-2-oxocyclopentane-1-carboxylate (HCID 227353)

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Basic information

CAS: 5453-88-3
Standard SMILES: CCOC(=O)C1(C)CCCC1=O
InChIKey: UIZCVGDHOSROCR-UHFFFAOYSA-N
Molecular formula: C9H14O3
Average molar mass: 170.21 g/mol
Monoisotopic mass: 170.09429431

Names & identifiers

Preferred name: Ethyl 1-methyl-2-oxocyclopentane-1-carboxylate
IUPAC: ethyl 1-methyl-2-oxocyclopentane-1-carboxylate
English name: Ethyl1-methyl-2-oxocyclopentanecarboxylate
Molecular formula: C9H14O3
Molecular weight: 170.21

Names & synonyms

ethyl 1-methyl-2-oxocyclopentane-1-carboxylateRefChem:593344831-311-75453-88-3Ethyl 1-methyl-2-oxocyclopentanecarboxylateETHYL1-METHYL-2-OXOCYCLOPENTANECARBOXYLATEMFCD04367126Cyclopentanecarboxylic acid, 1-methyl-2-oxo-, ethyl ester1-methyl-2-oxo-cyclopentanecarboxylic acid ethyl esterethyl1-methyl-2-oxocyclopentane-1-carboxylateLoxoprofen Impurity N7SCHEMBL4812312

Show more names

177227Loxoprofen Impurity 53

DTXSID202808422-methyl-2-carbethoxycyclopentanoneFAA45388NSC18906NSC-189062-methyl- 2-carbethoxy-cyclopentanoneAKOS016380094NS-01387

Database identifiers

CAS: 5453-88-3
PubChem CID: 227353
DTXSID: DTXSID20280842
EC Number: 831-311-7
Nikkaji: J497.355K

Properties

Computed structural properties

XLogP: 1.2
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: 210

Physicochemical properties

Boiling point: 94.5 °C · 94.5 °C(Press: 8 Torr)
Density: 1.044 g/cm3 · 1.0440 g/cm3
storage temp.: Store at room temperature
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C9H14O3/c1-3-12-8(11)9(2)6-4-5-7(9)10/h3-6H2,1-2H3
InChIKey: UIZCVGDHOSROCR-UHFFFAOYSA-N
SMILES: C1(C)(C(OCC)=O)CCCC1=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P