1-cyclopropylethan-1-one

• ChemBase ID: 61954
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: C(=O)(C)C1CC1
• Canonical SMILES: CC(=O)C1CC1
• InChI: InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3
• InChIKey: HVCFCNAITDHQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropylethan-1-one
• IUPAC Traditional name: cyclopropyl methyl ketone
• Synonyms: Cyclopropyl methyl ketone; Acetylcyclopropane; Cyclopropylethan-1-one; Cyclopropyl methyl ketone; ACETYLCYCLOPROPANE; 1-Cyclopropyl-ethanone; 1-Cyclopropylethanone; Cyclopropyl methyl ketone; 乙酰基环丙烷; 环丙基甲基酮

Database IDs

• CAS Number: 765-43-5
• EC Number: 212-146-4
• MDL Number: MFCD00001297
• Beilstein Number: 1633817
• PubChem SID: 24858049; 24892380; 162027693
• PubChem CID: 13004

CALCULATED PROPERTIES

• Acid pKa: 19.476469
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.88607603
• LogD (pH = 7.4): 0.88607603
• Log P: 0.88607603
• Molar Refractivity: 23.594 cm^3
• Polarizability: 9.282628 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-70°C; >-70°C
• Boiling Point: 111-113°C; 113-114°C; 114 °C(lit.)
• Flash Point: 16°C(61°F); 21 °C; 21°C; 69.8 °F
• Density: 0.849 g/mL at 25 °C(lit.); 0.898
• Refractive Index: 1.4240; n20/D 1.424(lit.); n20/D 1.425

Safety Information

• Storage Warning: Highly Flammable/Irritant; TOXIC, FLAMMABLE
• RTECS: KM5648000
• European Hazard Symbols: Flammable (F); X
• UN Number: 1224; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-22-36/37/38
• Safety Statements: 9-16-23-26-36/37; 9-16-29-33
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H301-H315-H319-H335
• GHS Precautionary statements: P210; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-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 2

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 99%
• Grade: purum
• Linear Formula: C3H5COCH3

DETAILS

MP Biomedicals - 05202409

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C120006

Packaging
25, 100 g in glass bottle

REFERENCES

• Various cyclopropyl ketones have been used in the synthesis of δ-ketonic phosphonium salts which, protected as thioacetals, have found use in the Wittig reaction: Synthesis, 648 (1987):