3,3-dimethylbutan-2-ol

• ChemBase ID: 109615
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CC(O)C(C)(C)C
• Canonical SMILES: CC(C(C)(C)C)O
• InChI: InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3
• InChIKey: DFOXKPDFWGNLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbutan-2-ol
• IUPAC Traditional name: 3,3-dimethyl-2-butanol
• Synonyms: Pinacoline alcohol; tert-Butyl methyl carbinol; Pinacolyl alcohol; 3,3-Dimethyl-2-butanol; Pinacolyl alcohol; tert-BUTYL METHYLCARBINOL; 甲基叔丁基甲醇; 频哪醇; 3,3-二甲基-2-丁醇

Database IDs

• CAS Number: 464-07-3; 20281-91-8
• EC Number: 207-347-9
• MDL Number: MFCD00004522
• Beilstein Number: 1718948
• PubChem SID: 162095234; 24848296
• PubChem CID: 10045
• CHEMBL: 457417
• Chemspider ID: 9650
• Wikipedia Title: Pinacolyl_alcohol

CALCULATED PROPERTIES

• Acid pKa: 18.701508
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5203019
• LogD (pH = 7.4): 1.5203019
• Log P: 1.5203019
• Molar Refractivity: 30.8224 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

• Solubility: 25 g/L in water; very soluble in ethanol, diethyl ether
• Apperance: Liquid
• Melting Point: 4.8 °C(lit.); 5.3°C; 5.6 °C
• Boiling Point: 119-121 °C(lit.); 119-121°C; 120.4 °C
• Flash Point: 26 °C; 28°C(84°F); 78.8 °F
• Density: 0.812; 0.812 g/mL at 25 °C(lit.); 0.8122 g/cm3
• Refractive Index: 1.4150; n20/D 1.415(lit.)

Safety Information

• RTECS: EL2276000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 7-26-33-37-43-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• 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%; 99%
• Linear Formula: (CH3)3CCH(OH)CH3

DETAILS

MP Biomedicals - 05211845

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 136824

Packaging
25, 100 g in glass bottle