cyclobutanone

• ChemBase ID: 87196
• Molecular Formular: C4H6O
• Molecular Mass: 70.08984
• Monoisotopic Mass: 70.04186481
• SMILES: O=C1CCC1
• Canonical SMILES: O=C1CCC1
• InChI: InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2
• InChIKey: SHQSVMDWKBRBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobutanone
• IUPAC Traditional name: cyclobutanone
• Synonyms: 1-Oxocyclobutane; Cyclobutanone 98%; CYCLOBUTANONE; Cyclobutanone; 环丁酮

Database IDs

• CAS Number: 1191-95-3
• EC Number: 214-745-6
• MDL Number: MFCD00001332
• Beilstein Number: 1560289
• PubChem SID: 24857258; 24893177; 162074312
• PubChem CID: 14496

CALCULATED PROPERTIES

• Acid pKa: 19.567911
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.59905696
• LogD (pH = 7.4): 0.59905696
• Log P: 0.59905696
• Molar Refractivity: 19.0454 cm^3
• Polarizability: 7.445063 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -50 - -48°C; -51°C
• Boiling Point: 97-99°C; 99 °C(lit.); 99°C
• Flash Point: 10°C; 10°C(50°F); 27 °C; 80.6 °F
• Density: 0.935; 0.938; 0.938 g/mL at 25 °C(lit.)
• Refractive Index: 1.4210; n20/D 1.421; n20/D 1.421(lit.)
• Hydrophobicity(logP): -0.253

Safety Information

• Storage Warning: Highly Flammable/Keep Cold
• European Hazard Symbols: Flammable (F)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; II
• Risk Statements: 10; 11
• Safety Statements: 23-24/25; 9-16-33-60
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H225; H226
• GHS Precautionary statements: P210-P403
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 95%; 95+%; 98%, stab. with ca 0.01% BHT; 99%
• Grade: purum
• Linear Formula: C4H6(=O)

DETAILS

MP Biomedicals - 05203906

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C96001

Application
Starting material for a new, efficient synthesis of aminocyclobutanecarboxylic acid via the intermediacy of sulfonyloxiranes.1
Packaging
1, 5 g in ampule