2-methylbutan-2-ol

• ChemBase ID: 108353
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: CCC(C)(C)O
• Canonical SMILES: CCC(O)(C)C
• InChI: InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3
• InChIKey: MSXVEPNJUHWQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutan-2-ol
• IUPAC Systematic name: 2-Methylbutan-2-ol
• IUPAC Traditional name: 2-methyl-2-butanol
• Synonyms: 1,1-Dimethyl-1-propanol; tert-Amyl alcohol; Amylene hydrate; Dimethylethylcarbinol; tert-Pentyl alcohol; 2-Methyl-2-butanol; tert-Amyl alcohol; tert-Pentyl alcohol; 2-Methyl-2-butanol; t-AMYL ALCOHOL; 叔戊醇; 2-甲基-2-丁醇

Database IDs

• CAS Number: 75-85-4
• EC Number: 200-908-9
• MDL Number: MFCD00004478
• Beilstein Number: 1361351
• Merck Index: 147140
• PubChem SID: 24849231; 162088900; 24851924; 24854418
• PubChem CID: 6405
• CHEMBL: 44658
• Chemspider ID: 6165
• KEGG ID: D02931
• MeSH Name: tert-amyl+alcohol
• Unique Ingredient Identifier: 69C393R11Z
• Wikipedia Title: 2-Methyl-2-butanol

CALCULATED PROPERTIES

• Molar Refractivity: 26.5909 cm^3
• Polarizability: 10.557932 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 18.535208
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.057905
• LogD (pH = 7.4): 1.057905
• Log P: 1.057905

PROPERTIES

Physical Property

• Solubility: 120 g dm^-3 in water
• Apperance: Colourless liquid; liquid
• Melting Point: -11.9°C; -12 °C(lit.); -9.15°C (264K); ca -12°C
• Boiling Point: 100.85 - 102.85°C (374 - 376 K); 101-103°C; 102 °C(lit.); 102°C
• Flash Point: 19 °C; 20 °C; 20°C(68°F); 68 °F
• Auto Ignition Point: 437 °C; 819 °F
• Density: 0.805; 0.805 g/mL at 25 °C(lit.); 0.809 g/ml; 805 mg cm^-3
• Refractive Index: 1.405; 1.4050; n20/D 1.405; n20/D 1.405(lit.)
• Vapor Pressure: 1.6 kPa (at 20 °C); 12 mmHg ( 20 °C)
• Vapor Density: 3 (vs air)
• Partition Coefficient: 1.095
• Odor: Camphorous, peppermint
• Std enthalpy of combustion: -3.3036–-3.3026 MJ mol^-1
• Std enthalpy of formation: -380.0–-379.0 kJ mol^-1
• Std molar entropy: 229.3 J K^-1 mol^-1

Safety Information

• RTECS: SC0175000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1105; UN1105
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20-37/38; R:11-20; R11, R20, R37/38
• Safety Statements: 46; S:9-16-24/25; S2, S46
• TSCA Listed: 是
• EU Index: 603-007-00-2
• GHS Pictograms: GHS exclamation mark; GHS flame; GHS02; GHS07
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  3

  1

  0
• Explode Limits: 9 %; 9%
• GHS Hazard statements: 225, 315, 332, 335; H225-H315-H332-H335; H225-H332-H315-H335
• GHS Precautionary statements: 210, 261; P210-P241-P303+P361+P353-P302+P352-P405-P501A; P210-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 2

Product Information

• Purity: ≥96.0% (GC); ≥99%; ≥99.5% (GC); 98%; 99%
• Grade: analytical standard; anhydrous; purum; ReagentPlus®
• Evaporation Residue: ≤0.0005%
• Impurities: ~1% 2-methyl-3-butanol; ≤0.003% water (Karl Fischer, all unit sizes greater than 100 mL); ≤0.005% water(100 mL pkg)
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CH2C(CH3)2OH

DETAILS

MP Biomedicals - 05207077

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 240486

Packaging
5, 100 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 721123

Application
tert-Amyl alcohol is useful as organic solvent1,2 chemical intermediates for gasoline fuel additives3, food flavor4, pharmaceutical5,6 peroxy esters, ink composition, and stabilizer in rubber productions.
Packaging
1 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 152463

Packaging
1, 2, 2.5 L in glass bottle
18 L in steel drum
250 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC