4-methylpentan-2-ol

• ChemBase ID: 107096
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CC(C)CC(C)O
• Canonical SMILES: CC(CC(O)C)C
• InChI: InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3
• InChIKey: WVYWICLMDOOCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpentan-2-ol
• IUPAC Traditional name: 4-methyl-2-pentanol
• Synonyms: 3-MIC; MAOH; MIBC; 4-Methyl-2-pentanol; 2-METHYL-4-PENTANOL; 4-Methylpentan-2-ol; Methyl isobutyl carbinol; MIBl; Isobutyl methyl carbinol; 2-Methyl-4-pentanol; 4-methylpentane-2-ol; 1,3-Dimethylbutanol; Methyl amyl alcohol; Isobutyl methyl methanol; 4-Methyl-2-pentanol; (±)-4-Methyl-2-pentanol; 甲基异丁基甲醇; 4-甲基-2-戊醇; (+/-)-4-甲基-2-戊醇

Database IDs

• CAS Number: 108-11-2
• EC Number: 203-551-7
• MDL Number: MFCD00004550
• Beilstein Number: 1098268
• PubChem SID: 162094268; 24846945
• PubChem CID: 7910
• CHEMBL: 448896
• Chemspider ID: 7622
• Wikipedia Title: 4-Methyl-2-pentanol

CALCULATED PROPERTIES

• Acid pKa: 18.004978
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.508916
• LogD (pH = 7.4): 1.508916
• Log P: 1.508916
• Molar Refractivity: 31.1023 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: 15 g/L in water; soluble in ethanol, diethyl ether
• Apperance: colorless liquid
• Melting Point: -90 °C(lit.); -90 °C; -90°C
• Boiling Point: 131.6 °C; 131-133°C; 132 °C(lit.)
• Flash Point: 105.8 °F; 41 °C; 41 °C; 41°C(105°F)
• Auto Ignition Point: 1 — 5.5%
• Density: 0.802 g/mL at 25 °C(lit.); 0.806; 0.8075 g/cm^3 at 20 °C
• Refractive Index: 1.4110; n20/D 1.410(lit.); n20/D 1.411
• Vapor Pressure: 0.698 kPa; 3.7 mmHg ( 20 °C)
• Vapor Density: 3.5 (vs air)
• Viscosity: 4.07 mPa·s
• Heat Capacity: 273.0 J·mol^-1·K^-1 (liquid)
• Std enthalpy of formation: -394.7 kJ·mol^-1 (liquid)

Safety Information

• RTECS: SA7350000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2053; UN2053
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-37
• Safety Statements: 24/25
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Explode Limits: 5.5 %
• GHS Hazard statements: H226-H335
• GHS Precautionary statements: P261; P262
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2053 3/PG 3

Product Information

• Purity: ≥97.5% (GC); 98%; 99%
• Grade: purum
• Linear Formula: (CH3)2CHCH2CH(OH)CH3

DETAILS

MP Biomedicals - 05202528

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 109916

Packaging
1, 4 L in glass bottle
100 mL in glass bottle