3,3-dimethylbutan-1-ol

• ChemBase ID: 147505
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CC(C)(C)CCO
• Canonical SMILES: OCCC(C)(C)C
• InChI: InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
• InChIKey: DUXCSEISVMREAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbutan-1-ol
• IUPAC Traditional name: 3,3-dimethyl-1-butanol
• Synonyms: 3,3-Dimethyl-1-butanol; 3,3-dimethylbutan-1-ol; 3,3-二甲基-1-丁醇

Database IDs

• CAS Number: 624-95-3
• EC Number: 210-872-6
• MDL Number: MFCD00002928
• Beilstein Number: 1731466
• PubChem SID: 24864709; 162241693; 24851033
• PubChem CID: 12233

CALCULATED PROPERTIES

• Acid pKa: 17.433847
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3923881
• LogD (pH = 7.4): 1.3923881
• Log P: 1.3923881
• Molar Refractivity: 31.1586 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -60 °C(lit.); -61 - -60°C
• Boiling Point: 143 °C(lit.)
• Flash Point: 116.6 °F; 117 °F; 47 °C
• Density: 0.844 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414; n20/D 1.414(lit.)
• Hydrophobicity(logP): 1.621

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 23-24/25
• 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: ≥98.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: (CH3)3CCH2CH2OH

DETAILS

Sigma Aldrich - 183105

Packaging
10, 50 g in glass bottle