cyclobutylmethanol

• ChemBase ID: 90645
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: OCC1CCC1
• Canonical SMILES: OCC1CCC1
• InChI: InChI=1S/C5H10O/c6-4-5-2-1-3-5/h5-6H,1-4H2
• InChIKey: WPOPOPFNZYPKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobutylmethanol
• IUPAC Traditional name: cyclobutylmethanol
• Synonyms: Cyclobutylmethanol; (Hydroxymethyl)cyclobutane; Cyclobutanemethanol; Cyclobutyl carbinol; (Hydroxymethyl)cyclobutane; cyclobutylmethanol; 环丁烷甲醇; 环丁基甲醇

Database IDs

• CAS Number: 4415-82-1
• EC Number: 224-575-4
• MDL Number: MFCD00001330
• Beilstein Number: 2036027
• PubChem SID: 162077424; 24851292
• PubChem CID: 78130

CALCULATED PROPERTIES

• Acid pKa: 17.337408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.70656884
• LogD (pH = 7.4): 0.7065689
• Log P: 0.7065689
• Molar Refractivity: 24.8043 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: 143-144 °C(lit.); 143-144°C; 143-144°C
• Flash Point: 104 °F; 39°C(102°F); 40 °C; 40°C
• Density: 0.913; 0.913 g/mL at 25 °C(lit.)
• Refractive Index: 1.4465; n20/D 1.446(lit.)
• Hydrophobicity(logP): 0.768

Safety Information

• Storage Warning: Flammable
• UN Number: 1987; UN1105
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16; 7-33-60
• 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%; 99%
• Linear Formula: C4H7CH2OH

DETAILS

Sigma Aldrich - 187917

Packaging
5, 25 g in glass bottle