CAS 3019-25-8 1-Cyclobutylethan-1-one (HCID 76398)

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Basic information

CAS: 3019-25-8
Standard SMILES: CC(=O)C1CCC1
InChIKey: JPJOOTWNILDNAW-UHFFFAOYSA-N
Molecular formula: C6H10O
Average molar mass: 98.14 g/mol
Monoisotopic mass: 98.07316494

Names & identifiers

Preferred name: 1-Cyclobutylethan-1-one
IUPAC: 1-cyclobutylethanone
English name: Cyclobutyl methyl ketone
Molecular formula: C6H10O
Molecular weight: 98.14

Names & synonyms

3019-25-8Cyclobutyl methyl ketone1-Cyclobutylethan-1-oneEINECS 221-163-6DTXSID50184263RefChem:431599DTXCID60106754221-163-61-CyclobutylethanoneAcetylcyclobutaneEthanone, 1-cyclobutyl-MFCD00037148

Show more names

1-AcetylcyclobutaneCyclobutane, acetyl-Acetylcyclobutane>Ethanone, 1-cyclobutyl-

1-cyclobutyl-ethanoneAcetylcyclobutanKetone, cyclobutyl methylCyclobutylethanone1-Cyclobutylethanone #Methyl cyclobutyl ketoneGEO-00006AKOS005257570

Database identifiers

CAS: 3019-25-8
PubChem CID: 76398
DTXSID: DTXSID50184263
EC Number: 221-163-6
Nikkaji: J80.618H

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 82

Physicochemical properties

Boiling point: 137 · 137-139 °C/754 mmHg (lit.)
Density: 0.902 g/mL · 0.902 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.432(lit.)
Flash point: 84 °F · 84 °F
storage temp.: Flammables area
form: clear liquid
color: Colorless to Almost colorless
BRN: 1924022 · 1924022
InChI: 1S/C6H10O/c1-5(7)6-3-2-4-6/h6H,2-4H2,1H3
InChIKey: JPJOOTWNILDNAW-UHFFFAOYSA-N
SMILES: CC(=O)C1CCC1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1224 3/PG 3
hs_code: 29142900
risk_code: 10-22
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: Xn
safety_code: 16-29-33
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Hazard Classifications: Flam. Liq. 3

Chemistry & industry

Applications · 2 items

UsesCyclobutyl methyl ketone may be used as a model compound to study the oxidation mechanism of pinonic acid by hydroxyl radicals.

General DescriptionCyclobutyl methyl ketone (CMK, methyl cyclobutyl ketone) is an alicyclic ketone. It has been synthesized by reacting cyclobutanecarbonyl chloride with magnesium salt of malonic ester. The mechanism of the photochemical reaction of gaseous mixtures of cyclobutyl methyl ketone diluted in argon has been studied by steady-state and pulsed (laser) photolysis. It′s infrared (3500 to 30cm-1) and Raman (3200 to 30cm-1) spectra in gaseous and solid state has been recorded. The UV spectra have been measured in alcohol and isooctane solution. Study on the vapour phase thermal and photodecomposition of methyl cyclobutyl ketone shows that the mode of decomposition is free radical in nature.