3-methylpentan-2-ol

• ChemBase ID: 108033
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CCC(C)C(C)O
• Canonical SMILES: CCC(C(O)C)C
• InChI: InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3
• InChIKey: ZXNBBWHRUSXUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpentan-2-ol
• IUPAC Traditional name: 3-methyl-2-pentanol
• Synonyms: 3-Methylpentan-2-ol; 3-Methyl-2-pentanol; sec-BUTYL METHYLCARBINOL; 3-METHYL-4-PENTANOL; sec-Butyl methyl carbinol; 3-Methyl-2-pentanol; 仲丁基甲基甲醇; 3-甲基-2-戊醇

Database IDs

• CAS Number: 565-60-6
• EC Number: 209-281-6
• MDL Number: MFCD00004528
• PubChem SID: 24847012; 162094336
• PubChem CID: 11261
• Chemspider ID: 10787
• Wikipedia Title: 3-Methyl-2-pentanol

CALCULATED PROPERTIES

• Acid pKa: 18.34612
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5868697
• LogD (pH = 7.4): 1.5868698
• Log P: 1.5868698
• Molar Refractivity: 31.0253 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: 19 g/L in water; soluble in ethanol, diethyl ether
• Apperance: colorless liquid
• Boiling Point: 131-134 °C(lit.); 131-134°C; 134.3 °C
• Flash Point: 105.8 °F; 41 °C
• Density: 0.8307 g/cm^3 at 20 °C; 0.831 g/ml; 0.831 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.421(lit.)
• Heat Capacity: 275.9 J·mol^-1·K^-1 (liquid)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36; R:10-36/37/38
• Safety Statements: 16; S:16-20-25-26-37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319
• GHS Precautionary statements: P305 + P351 + P338
• 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: 99%
• Linear Formula: CH3CH2CH(CH3)CH(OH)CH3

DETAILS

MP Biomedicals - 05216131

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05205826

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111139

Packaging
10 g in glass bottle