(2S)-butan-2-ol

• ChemBase ID: 143592
• Molecular Formular: C4H10O
• Molecular Mass: 74.1216
• Monoisotopic Mass: 74.07316494
• SMILES: CC[C@H](C)O
• Canonical SMILES: CC[C@@H](O)C
• InChI: InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1
• InChIKey: BTANRVKWQNVYAZ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-butan-2-ol
• IUPAC Traditional name: (S)-2-butanol
• Synonyms: (S)-(+)-sec-Butyl alcohol; (S)-(+)-2-Butanol; (S)-(+)-仲丁基醇; (S)-(+)-2-丁醇

Database IDs

• CAS Number: 4221-99-2
• EC Number: 224-168-1
• MDL Number: MFCD00064281
• Beilstein Number: 1718763
• Merck Index: 141541
• PubChem SID: 24854264; 162237810; 24851423
• PubChem CID: 444683

CALCULATED PROPERTIES

• Acid pKa: 17.686255
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7773283
• LogD (pH = 7.4): 0.7773283
• Log P: 0.7773283
• Molar Refractivity: 21.9527 cm^3
• Polarizability: 8.715081 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99-100 °C(lit.); 99-100°C
• Flash Point: 24 °C; 26°C(79°F); 75.2 °F
• Auto Ignition Point: 761 °F
• Density: 0.803 g/mL at 25 °C(lit.); 0.806
• Refractive Index: 1.3980; n20/D 1.397; n20/D 1.397(lit.)
• Vapor Pressure: 12.5 mmHg ( 20 °C)
• Vapor Density: 2.6 (vs air)
• Optical Rotation: [α]20/D +13°, neat; [α]20/D +14±2°, c = 10% in methanol; +13.5 (c=10 in methanol)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1120; UN1120
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37-67
• Safety Statements: 7/9-13-24/25-26-46
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Explode Limits: 9.8 %
• GHS Hazard statements: H226-H319-H335-H336
• GHS Precautionary statements: P261-P305 + P351 + P338; P262-P233-P301+P310-P305+P351+P338-P315-P403
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1120 3/PG 3

Product Information

• Purity: ≥98.5%; ≥98.5% (sum of enantiomers, GC); 98+%; 99%
• Grade: produced by BASF; purum
• Optical Purity: enantiomeric excess: ≥98.5%
• Linear Formula: C2H5CH(OH)CH3

DETAILS

Sigma Aldrich - 237698

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 726672

Packaging
5, 25 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE