1-cyclopropylethan-1-ol

• ChemBase ID: 110917
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: CC(O)C1CC1
• Canonical SMILES: CC(C1CC1)O
• InChI: InChI=1S/C5H10O/c1-4(6)5-2-3-5/h4-6H,2-3H2,1H3
• InChIKey: DKKVKJZXOBFLRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropylethan-1-ol
• IUPAC Traditional name: 1-cyclopropylethanol
• Synonyms: α-Methylcyclopropanemethanol; Cyclopropyl methyl carbinol; 1-Cyclopropylethanol; 1-cyclopropylethan-1-ol; 1-CYCLOPROPYL ETHANOL; α-甲基环丙烷甲醇; 环丙基甲基甲醇; 1-环丙基乙醇

Database IDs

• CAS Number: 765-42-4
• EC Number: 212-145-9
• MDL Number: MFCD00001300
• Beilstein Number: 1839704
• PubChem SID: 24892379; 162096500
• PubChem CID: 79104

CALCULATED PROPERTIES

• Acid pKa: 17.949919
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6785752
• LogD (pH = 7.4): 0.6785752
• Log P: 0.6785752
• Molar Refractivity: 24.6221 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: 120-122 °C(lit.)
• Flash Point: 37 °C; 98.6 °F
• Density: 0.881 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)
• Hydrophobicity(logP): 0.518

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10; R:36/37/38
• Safety Statements: S:20-25-26-37/39
• 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: 95%; 99%
• Linear Formula: C3H5CH(CH3)OH

DETAILS

Sigma Aldrich - C119903

Packaging
5, 25 g in glass bottle