1-cyclobutylethan-1-one

• ChemBase ID: 52746
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C1(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1CCC1
• InChI: InChI=1S/C6H10O/c1-5(7)6-3-2-4-6/h6H,2-4H2,1H3
• InChIKey: JPJOOTWNILDNAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutylethan-1-one
• IUPAC Traditional name: ethanone, 1-cyclobutyl-
• Synonyms: 1-Cyclobutylethanone; Cyclobutyl methyl ketone; 1-cyclobutylethan-1-one; Acetylcyclobutane; 环丁基甲基酮

Database IDs

• CAS Number: 3019-25-8
• EC Number: 221-163-6
• MDL Number: MFCD00037148
• Beilstein Number: 1924022
• PubChem SID: 162057509; 24864600
• PubChem CID: 76398

CALCULATED PROPERTIES

• Acid pKa: 19.477026
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3306447
• LogD (pH = 7.4): 1.3306447
• Log P: 1.3306447
• Molar Refractivity: 28.195 cm^3
• Polarizability: 11.123001 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134-135°C; 137-139 °C/754 mmHg(lit.)
• Flash Point: 28°C(82°F); 29 °C; 84.2 °F
• Density: 0.900; 0.902 g/mL at 25 °C(lit.)
• Refractive Index: 1.4320; n20/D 1.432(lit.)
• Hydrophobicity(logP): 0.705

Safety Information

• Storage Warning: IRRITANT
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16-29-33
• TSCA Listed: false; 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C4H7COCH3

DETAILS

Sigma Aldrich - 394483

Packaging
5, 25 g in glass bottle