(2R)-butan-2-ol

• ChemBase ID: 2334
• 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-/m1/s1
• InChIKey: BTANRVKWQNVYAZ-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78-92-2; 4221-99-2; 14898-79-4
• EC Number: 238-967-8
• MDL Number: MFCD00064281; MFCD00064280
• Beilstein Number: 1718764
• Merck Index: 141541
• PubChem SID: 24854183; 160965785; 46507541
• PubChem CID: 84682

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: 0.66
• LOG S: 0.42
• Solubility (Water): 1.95e+02 g/l

PROPERTIES

Physical Property

• Solubility: 181 mg/mL at 25 oC [HEFTER,GT (1984A)]
• Melting Point: -114°C
• Boiling Point: 97-100 °C(lit.); 99-100°C; 99-100°C
• Flash Point: 22 °C; 24°C; 26°C(79°F); 71.6 °F
• Auto Ignition Point: 761 °F
• Density: 0.803; 0.806; 0.807 g/mL at 20 °C(lit.)
• Refractive Index: 1.397; 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; -15 (c=10 in methanol)
• Hydrophobicity(logP): 0.61 [HANSCH,C ET AL. (1995)]

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1120; UN1120
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; III
• Risk Statements: 10-36/37-67
• Safety Statements: 7/9-13-24/25-26-46
• TSCA Listed: 是
• 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 2

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); 98+%; 99%
• Grade: purum
• Linear Formula: C2H5CH(OH)CH3

DETAILS

DrugBank - DB02606

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - 236691

Packaging
1, 10 g in glass bottle