(2-methylcyclopropyl)methanol

• ChemBase ID: 147131
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: CC1CC1CO
• Canonical SMILES: CC1CC1CO
• InChI: InChI=1S/C5H10O/c1-4-2-5(4)3-6/h4-6H,2-3H2,1H3
• InChIKey: SHEINYPABNPRPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylcyclopropyl)methanol
• IUPAC Traditional name: (2-methylcyclopropyl)methanol
• Synonyms: 2-Methylcyclopropanemethanol, mixture of cis and trans; 2-Methylcyclopropanemethanol, cis + trans; (2-methylcyclopropyl)methanol; 2-甲基环丙甲醇，顺反异构体混合物; 2-甲基环丙烷甲醇, 顺式 + 反式

Database IDs

• CAS Number: 6077-72-1
• MDL Number: MFCD00009683
• PubChem SID: 24854013; 162241322
• PubChem CID: 138655

CALCULATED PROPERTIES

• Log P: 0.5490193
• Molar Refractivity: 24.7519 cm^3
• Polarizability: 9.8283 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.266758
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5490193
• LogD (pH = 7.4): 0.5490193

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Boiling Point: 133 °C(lit.); 133°C
• Flash Point: 102.2 °F; 39 °C; 39°C(102°F)
• Density: 0.87; 0.87 g/mL at 25 °C(lit.)
• Refractive Index: 1.4320; n20/D 1.43(lit.)
• Hydrophobicity(logP): 0.728

Safety Information

• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• 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 1987 3/PG 3

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3C3H4CH2OH

DETAILS

Sigma Aldrich - 233811

Packaging
1, 10 g in glass bottle