(2R)-3-methylbutan-2-ol

• ChemBase ID: 281762
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: [C@@H](C(C)C)(O)C
• Canonical SMILES: C[C@H](C(C)C)O
• InChI: InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3/t5-/m1/s1
• InChIKey: MXLMTQWGSQIYOW-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-methylbutan-2-ol
• IUPAC Traditional name: (2R)-3-methylbutan-2-ol
• Synonyms: (R)-(-)-Isopropyl methyl carbinol; (R)-(-)-3-Methyl-2-butanol; (2R)-3-methylbutan-2-ol; (R)-(-)-3-甲基-2-丁醇

Database IDs

• CAS Number: 1572-93-6
• MDL Number: MFCD00065949
• Beilstein Number: 3535088
• PubChem SID: 180667293
• PubChem CID: 638099

CALCULATED PROPERTIES

• Acid pKa: 18.176497
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1423011
• LogD (pH = 7.4): 1.1423011
• Log P: 1.1423011
• Molar Refractivity: 26.4243 cm^3
• Polarizability: 10.557932 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C
• Flash Point: 26°C(78°F)
• Density: 0.810
• Refractive Index: 1.4075
• Optical Rotation: -5 (neat)
• Hydrophobicity(logP): 1.002

Safety Information

• European Hazard Symbols: X
• UN Number: UN1105
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-20-37-66
• Safety Statements: 46
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H332-H335
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P405-P501A

Product Information

• Purity: 95%; 98+%