2,3-dimethylbutan-2-ol

• ChemBase ID: 110697
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CC(C)C(C)(C)O
• Canonical SMILES: CC(C(O)(C)C)C
• InChI: InChI=1S/C6H14O/c1-5(2)6(3,4)7/h5,7H,1-4H3
• InChIKey: IKECULIHBUCAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylbutan-2-ol
• IUPAC Traditional name: 2,3-dimethyl-2-butanol
• Synonyms: 2,3-Dimethyl-2-butanol; 2,3-DIMETHYL-2-BUTANOL; 2,3-二甲基-2-丁醇

Database IDs

• CAS Number: 594-60-5
• EC Number: 209-847-2
• MDL Number: MFCD00004463
• PubChem SID: 162090525; 24847890
• PubChem CID: 11670

CALCULATED PROPERTIES

• Acid pKa: 19.031675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4228777
• LogD (pH = 7.4): 1.4228778
• Log P: 1.4228778
• Molar Refractivity: 31.0625 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -14 °C(lit.); -14°C
• Boiling Point: 120°C; 120-121 °C(lit.)
• Flash Point: 29 °C; 84.2 °F
• Density: 0.823 g/ml; 0.823 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.417(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10; R:10
• Safety Statements: 16-29-33; S:9-16-29
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: (CH3)2CHC(OH)(CH3)2

DETAILS

MP Biomedicals - 05215959

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 129240

Packaging
5, 25 g in glass bottle