(2S)-2-methylbutan-1-ol

• ChemBase ID: 111770
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: CC[C@H](C)CO
• Canonical SMILES: CC[C@@H](CO)C
• InChI: InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1
• InChIKey: QPRQEDXDYOZYLA-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methylbutan-1-ol
• IUPAC Traditional name: (S)-2-methyl-1-butanol; (S)-(-)-2-methyl-1-butanol
• Synonyms: D-2-METHYL-1-BUTANOL; (S)-(-)-2-Methyl-1-butanol; Active amyl alcohol; (S)-(-)-2-Methylbutanol; (S)-(-)-2-甲基-1-丁醇; 活性戊醇; (S)-(-)-2-甲基丁醇

Database IDs

• CAS Number: 1565-80-6
• EC Number: 216-366-1
• MDL Number: MFCD00064299
• Beilstein Number: 1718809
• PubChem SID: 24884445; 162097198; 24884446; 24891333
• PubChem CID: 2723602

CALCULATED PROPERTIES

• Acid pKa: 17.501123
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1702948
• LogD (pH = 7.4): 1.1702948
• Log P: 1.1702948
• Molar Refractivity: 26.6065 cm^3
• Polarizability: 10.557932 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128°C
• Boiling Point: 129-131 °C(lit.); -70°C
• Flash Point: 111.2 °F; 44 °C
• Density: 0.811 g/ml; 0.811 g/mL at 25 °C; 0.819 g/mL at 20 °C(lit.)
• Refractive Index: n/D 1.41; n20/D 1.411
• Optical Rotation: [α]20/D -6.3±0.3°, c = 10% in ethanol; [α]20/D -6.3±0.5°, c = 10% in ethanol; [α]23/D -5.8°, neat

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1105
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20; R:10
• Safety Statements: 24/25; S:9-16-29
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H332
• 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: ≥95.0% (sum of enantiomers, GC); ≥99.5% (sum of enantiomers, GC); 99%
• Grade: puriss.
• Empirical Formula (Hill Notation): C5H12O

DETAILS

Sigma Aldrich - A83407

Packaging
1, 10 g in glass bottle
Application
Chiral intermediate.1

Sigma Aldrich - 65980

General description
rest mainly 3-methyl-1-butanol
Packaging
100, 500 mL in glass bottle

Sigma Aldrich - 65979

Other Notes
Use as chiral building block1,2,3,4,5