(3-ethyloxetan-3-yl)methanol

• ChemBase ID: 147611
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CCC1(COC1)CO
• Canonical SMILES: CCC1(CO)COC1
• InChI: InChI=1S/C6H12O2/c1-2-6(3-7)4-8-5-6/h7H,2-5H2,1H3
• InChIKey: UNMJLQGKEDTEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethyloxetan-3-yl)methanol
• IUPAC Traditional name: (3-ethyloxetan-3-yl)methanol
• Synonyms: 3-Ethyl-3-oxetanemethanol; (3-ethyloxetan-3-yl)methanol; 3-乙基-3-氧杂丁环甲醇

Database IDs

• CAS Number: 3047-32-3
• EC Number: 221-254-0
• MDL Number: MFCD00190143
• PubChem SID: 24868108; 162241798
• PubChem CID: 76444

CALCULATED PROPERTIES

• Acid pKa: 14.969606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14845689
• LogD (pH = 7.4): 0.14845687
• Log P: 0.14845689
• Molar Refractivity: 31.0439 cm^3
• Polarizability: 12.376324 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96 °C/4 mmHg(lit.); 96°C/4mm
• Flash Point: 108 °C; 108°C(226°F); 226.4 °F
• Density: 1.019; 1.019 g/mL at 25 °C(lit.)
• Refractive Index: 1.453; n20/D 1.453(lit.)
• Hydrophobicity(logP): -0.583

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%
• Empirical Formula (Hill Notation): C6H12O2

DETAILS

Sigma Aldrich - 444197

Packaging
10 g in glass bottle