(1-methylcyclopropyl)methanol

• ChemBase ID: 151436
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: CC1(CC1)CO
• Canonical SMILES: OCC1(C)CC1
• InChI: InChI=1S/C5H10O/c1-5(4-6)2-3-5/h6H,2-4H2,1H3
• InChIKey: PIZQWRXTMGASCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methylcyclopropyl)methanol
• IUPAC Traditional name: (1-methylcyclopropyl)methanol
• Synonyms: 1-Methylcyclopropanemethanol; 1-甲基环丙烷甲醇

Database IDs

• CAS Number: 2746-14-7
• MDL Number: MFCD00009682
• PubChem SID: 162245589; 24854179
• PubChem CID: 137701

CALCULATED PROPERTIES

• Acid pKa: 17.620943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.64000106
• LogD (pH = 7.4): 0.64000106
• Log P: 0.64000106
• Molar Refractivity: 24.6014 cm^3
• Polarizability: 9.8283 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128 °C/750 mmHg(lit.)
• Flash Point: 34 °C; 93.2 °F
• Density: 0.887 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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: 98%
• Linear Formula: CH3C3H4CH2OH

DETAILS

Sigma Aldrich - 236594

Packaging
1, 5 g in glass bottle