1-(1-methylcyclopropyl)ethan-1-one

• ChemBase ID: 146117
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CC(=O)C1(CC1)C
• Canonical SMILES: CC(=O)C1(C)CC1
• InChI: InChI=1S/C6H10O/c1-5(7)6(2)3-4-6/h3-4H2,1-2H3
• InChIKey: OQBCJXUAQQMTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylcyclopropyl)ethan-1-one
• IUPAC Traditional name: 1-(1-methylcyclopropyl)ethanone
• Synonyms: Methyl 1-methylcyclopropyl ketone; 1-(1-methylcyclopropyl)ethan-1-one; 1-甲基环丙烯酮甲酯

Database IDs

• CAS Number: 1567-75-5
• EC Number: 216-369-8
• MDL Number: MFCD00010245
• Beilstein Number: 2038600
• PubChem SID: 24846705; 162240316
• PubChem CID: 74067

CALCULATED PROPERTIES

• Acid pKa: 19.345833
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4420904
• LogD (pH = 7.4): 1.4420904
• Log P: 1.4420904
• Molar Refractivity: 28.095 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: 125-128 °C(lit.); 126-128°C
• Flash Point: 23°C(73°F); 24 °C; 75.2 °F
• Density: 0.895 g/mL at 25 °C(lit.); 0.896
• Refractive Index: 1.4340; n20/D 1.434(lit.)
• Hydrophobicity(logP): 0.665

Safety Information

• 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: 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%; 96%
• Linear Formula: CH3C3H4COCH3

DETAILS

Sigma Aldrich - 105635

Packaging
1 g in glass bottle