Cyclopentyl methyl ketone

HCID 22326CAS 6004-60-0

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Basic information

Standard SMILES: CC(=O)C1CCCC1
InChIKey: LKENTYLPIUIMFG-UHFFFAOYSA-N
Molecular formula: C7H12O
Average molar mass: 112.17 g/mol
Monoisotopic mass: 112.088815

Names & identifiers

Preferred name: Cyclopentyl methyl ketone
IUPAC: 1-cyclopentylethanone
English name: 1-Cyclopentylethanone
Molecular formula: C7H12O
Molecular weight: 112.17

Names & synonyms

6004-60-0Cyclopentyl methyl ketoneEthanone, 1-cyclopentyl-CyclopentylethanoneAcetylcyclopentaneKetone, cyclopentyl methylMethyl cyclopentyl ketoneN7CM8FC0UL1-ACETYLCYCLOPENTANEUNII-N7CM8FC0ULNSC 49209NSC-49209

Show more names

1-cyclopentylethan-1-oneCyclopentyl(methyl) ketoneCyclopentylmethylketone,98%Ethanone, 1-cyclopentyl- (9CI)

DTXSID20208768RefChem:129890Ethanone, 1-cyclopentyl-(9CI)DTXCID70131259Ketone, cyclopentyl methyl (8CI)LKENTYLPIUIMFG-UHFFFAOYSA-N1-CYCLOPENTYLETHANONE1-Cyclopentyl-ethanone

Database identifiers

CAS: 6004-60-0
PubChem CID: 22326
DTXSID: DTXSID20208768
ChEMBL: CHEMBL5271012
UNII: N7CM8FC0UL
EC Number: 831-763-5
Nikkaji: J81.129G

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 90.6

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 115 · 115-116 °C(Solvent: Ethanol)
Boiling point: 151 · 151-156℃
Density: 0.913 · 0.913
refractive index: 1.4435 · 1.4435
storage temp.: 2 · 2-8°C
form: clear liquid
color: Colorless to Almost colorless
Water Solubility: Miscible with water.
InChI: InChI=1S/C7H12O/c1-6(8)7-4-2-3-5-7/h7H,2-5H2,1H3
InChIKey: LKENTYLPIUIMFG-UHFFFAOYSA-N
SMILES: C(=O)(C1CCCC1)C
LogP: 1.34 · 1.340 (est)
FDA UNII: 7 CM8FC0UL · N7CM8FC0UL
NIST Chemistry Reference: 1 · Ethanone, 1-cyclopentyl-(6004-60-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P280i-P301+P312a-P305+P351+P338-P337+P313-P501a
Hazard Codes: Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26
HazardClass: IRRITANT
HS Code: 2914290090 · 2914290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (66.7%)

Safety data

hs_code: 2914290090
risk_code: 22-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26
hazard_class: IRRITANT
Hazard statements: H302-H319
Precautionary statements: P264-P280i-P301+P312a-P305+P351+P338-P337+P313-P501a

Chemistry & industry

Applications

UsesCyclopentyl methyl ketone acts as a ligand for Suzuki coupling. Further, it reacts with benzo[1,2,5]oxadiazole 1-oxide to prepare 3-methylspiro(chinoxalin-2(3H),1'-cyclopentan)-3-amin-1,4-dioxide.