3-methylpentan-3-ol

• ChemBase ID: 125399
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: OC(C)(CC)CC
• Canonical SMILES: CCC(CC)(O)C
• InChI: InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3
• InChIKey: FRDAATYAJDYRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpentan-3-ol
• IUPAC Traditional name: 3-methyl-3-pentanol
• Synonyms: Diethyl methyl carbinol; 3-Methyl-3-pentanol; 3-Methylpentan-3-ol; diethyl carbinol; 3-Methyl-3-pentanol; 3-methylpentan-3-ol; 二乙基甲基甲醇; 3-甲基-3-戊醇

Database IDs

• CAS Number: 77-74-7
• EC Number: 201-053-4
• MDL Number: MFCD00004483
• Beilstein Number: 1731456
• PubChem SID: 24902037; 162219749; 24885795; 24897105
• PubChem CID: 6493
• CHEMBL: 506184
• Chemspider ID: 6248
• Wikipedia Title: 3-Methyl-3-pentanol
• Flavis Number: 2.184

CALCULATED PROPERTIES

• Acid pKa: 19.031414
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5804273
• LogD (pH = 7.4): 1.5804274
• Log P: 1.5804274
• Molar Refractivity: 31.1149 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

• Solubility: 45 g/L in water; miscible with ethanol, diethyl ether
• Apperance: colorless liquid
• Melting Point: -23.6 °C; -38 °C(lit.); -39 - -38°C
• Boiling Point: 122.4 °C; 123 °C(lit.)
• Flash Point: 24 °C; 75.2 °F
• Density: 0.824 g/mL at 25 °C(lit.); 0.8286 g/cm^3 at 20 °C
• Refractive Index: n20/D 1.418(lit.); n20/D 1.419
• Hydrophobicity(logP): 1.531
• Heat Capacity: 293.4 J·mol^-1·K^-1 (liquid)
• Organoleptic: green; fruity

Safety Information

• RTECS: SA7450000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22
• Safety Statements: 24/25
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• 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); ≥99%; 95%; 99%
• Grade: Kosher; purum
• Linear Formula: (CH3CH2)2C(CH3)OH

DETAILS

Sigma Aldrich - M66900

Packaging
5, 250 mL in glass bottle

Sigma Aldrich - W508209

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum