3-methylbutan-2-ol

• ChemBase ID: 74430
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: OC(C)C(C)C
• Canonical SMILES: CC(C(C)C)O
• InChI: InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3
• InChIKey: MXLMTQWGSQIYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutan-2-ol
• IUPAC Traditional name: 3-methyl-2-butanol
• Synonyms: 3-methylbutan-2-ol; 3-Methyl-2-butanol; (+/-)-Isopropyl methyl carbinol; (±)-3-Methyl-2-butanol; 3-Methyl-2-butanol; ISOPROPYLMETHYLCARBINOL; 3-Methyl-2-butanol; Isopropyl methyl carbinol; DL-3-Methyl-2-butanol; 3-甲基-2-丁醇; (±)-3-甲基-2-丁醇; 3-甲基-2-丁醇; 异丙基甲基甲醇; DL-3-甲基-2-丁醇

Database IDs

• CAS Number: 598-75-4
• EC Number: 209-950-2
• MDL Number: MFCD00004527
• Beilstein Number: 1718800
• Merck Index: 146031
• PubChem SID: 162039349; 24884464; 24846868; 24901849
• PubChem CID: 11732
• CHEMBL: 443470
• Chemspider ID: 11239
• FEMA ID: 3703
• Unique Ingredient Identifier: 69C393R11Z
• Wikipedia Title: 3-Methyl-2-butanol
• Flavis Number: 2.111

CALCULATED PROPERTIES

• Acid pKa: 18.176497
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1423011
• LogD (pH = 7.4): 1.1423011
• Log P: 1.1423011
• Molar Refractivity: 26.4243 cm^3
• Polarizability: 10.557932 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 59 g dm^-3 in water; miscible in ethanol
• Apperance: Colorless liquid
• Boiling Point: 108.85 - 114.85°C (382 - 388 K); 112 °C(lit.); 112°C
• Flash Point: 26°C(78°F); 34 °C; 34 °C; 93.2 °F
• Density: 0.818; 0.818 g/mL at 25 °C(lit.); 818 mg cm^-3
• Refractive Index: 1.4090; n20/D 1.409; n20/D 1.409(lit.)
• Vapor Pressure: 1.20 kPa
• Partition Coefficient: 1.036
• Hydrophobicity(logP): 1.002
• Heat Capacity: 245.9 J K^-1 mol^-1
• Std enthalpy of combustion: -3.3157--3.3145 MJ mol^-1
• Std enthalpy of formation: -371.3--368.5 kJ mol^-1

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1105; UN1105
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-20-37-66; R10, R20, R37, R66
• Safety Statements: 46; S46
• TSCA Listed: 是
• GHS Pictograms: GHS exclamation mark; GHS flame; GHS02; GHS07
• GHS Signal Word: WARNING; Warning
• NFPA704:
  

  3

  1

  0
• GHS Hazard statements: 226, 332, 335; H226-H332-H335
• GHS Precautionary statements: 261; P210-P241-P261-P303+P361+P353-P405-P501A; P261
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1105 3/PG 3

Product Information

• Purity: ≥98%; ≥98.0% (GC); 95%; 98%
• Grade: NI; purum
• Linear Formula: (CH3)2CHCH(OH)CH3

DETAILS

MP Biomedicals - 05215756

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 110949

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - W370304

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