1-methylcyclopropan-1-ol

• ChemBase ID: 144311
• Molecular Formular: C4H8O
• Molecular Mass: 72.10572
• Monoisotopic Mass: 72.05751488
• SMILES: CC1(CC1)O
• Canonical SMILES: CC1(O)CC1
• InChI: InChI=1S/C4H8O/c1-4(5)2-3-4/h5H,2-3H2,1H3
• InChIKey: NCTCZGRRDXIGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclopropan-1-ol
• IUPAC Traditional name: 1-methylcyclopropan-1-ol
• Synonyms: 1-Methyl-1-cyclopropanol; 1-Methylcyclopropanol

Database IDs

• CAS Number: 29526-99-6
• MDL Number: MFCD12962574
• PubChem SID: 162238526
• PubChem CID: 11564466

CALCULATED PROPERTIES

• Acid pKa: 17.474977
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.22756411
• LogD (pH = 7.4): 0.22756414
• Log P: 0.22756414
• Molar Refractivity: 20.1107 cm^3
• Polarizability: 7.9887843 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 25 °C; 77 °F
• Density: 1.265 g/mL at 25 °C
• Refractive Index: n20/D 1.414

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 11-22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C4H8O

DETAILS

Sigma Aldrich - 724068

Packaging
500 mg in glass bottle