(2S)-4-methylpentan-2-ol

• ChemBase ID: 302555
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: C[C@@H](CC(C)C)O
• Canonical SMILES: CC(C[C@@H](O)C)C
• InChI: InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3/t6-/m0/s1
• InChIKey: WVYWICLMDOOCFB-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methylpentan-2-ol
• IUPAC Traditional name: (2S)-4-methylpentan-2-ol
• Synonyms: (S)-(+)-4-Methyl-2-pentanol; (S)-(+)-4-甲基-2-戊醇

Database IDs

• CAS Number: 14898-80-7
• MDL Number: MFCD03093078
• Beilstein Number: 1718991

CALCULATED PROPERTIES

• Acid pKa: 18.004978
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.508916
• LogD (pH = 7.4): 1.508916
• Log P: 1.508916
• Molar Refractivity: 31.1023 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-131°C
• Flash Point: 41°C(105°F)
• Density: 0.802
• Refractive Index: 1.4110
• Optical Rotation: +21 (neat)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN2053
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-37
• Safety Statements: 24/25
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H335-H303-H313
• GHS Precautionary statements: P262

Product Information

• Purity: 99%