cyclobutanol

• ChemBase ID: 112856
• Molecular Formular: C4H8O
• Molecular Mass: 72.10572
• Monoisotopic Mass: 72.05751488
• SMILES: OC1CCC1
• Canonical SMILES: OC1CCC1
• InChI: InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2
• InChIKey: KTHXBEHDVMTNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobutanol
• IUPAC Traditional name: cyclobutanol
• Synonyms: CYCLOBUTANOL; Cyclobutanol; Hydroxycyclobutane; 环丁醇

Database IDs

• CAS Number: 2919-23-5
• EC Number: 220-858-1
• MDL Number: MFCD00001318
• Beilstein Number: 2035937
• PubChem SID: 24849611; 162097652
• PubChem CID: 76218

CALCULATED PROPERTIES

• Acid pKa: 17.27437
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3915561
• LogD (pH = 7.4): 0.39155614
• Log P: 0.39155614
• Molar Refractivity: 20.0735 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

• Boiling Point: 123 °C/733 mmHg(lit.); 123-124°C
• Flash Point: 21 °C; 21°C(69°F); 69.8 °F
• Density: 0.921 g/mL at 25 °C(lit.); 0.925
• Refractive Index: 1.4360; n20/D 1.435(lit.)
• Hydrophobicity(logP): 0.149

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1987; UN1120
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10; R:10
• Safety Statements: 16; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• RID/ADR: UN 1987 3/PG 2

Product Information

• Purity: ≥99%; 95%; 96%
• Linear Formula: C4H7OH

DETAILS

MP Biomedicals - 05226229

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 156434

Packaging
1, 5 g in ampule