(2S)-3-methylbutan-2-ol

• ChemBase ID: 138627
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: C[C@@H](C(C)C)O
• Canonical SMILES: C[C@@H](C(C)C)O
• InChI: InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3/t5-/m0/s1
• InChIKey: MXLMTQWGSQIYOW-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1517-66-4
• MDL Number: MFCD00064271
• Beilstein Number: 1718801
• PubChem SID: 162232879
• PubChem CID: 6999784

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); 34 °C; 93.2 °F
• Density: 0.810
• Refractive Index: 1.4090
• Optical Rotation: +5 (neat)
• Hydrophobicity(logP): 1.002

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1105; UN1105
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20-37-66; 10-36/37/38
• Safety Statements: 16-26-36; 46
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H226-H332-H335
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1105 3/PG 3

Product Information

• Purity: 95%; 98%; 99%
• Optical Purity: ee: 96% (GLC)
• Empirical Formula (Hill Notation): C5H12O