2-methylpropan-2-ol

• ChemBase ID: 3537
• Molecular Formular: C4H10O
• Molecular Mass: 74.1216
• Monoisotopic Mass: 74.07316494
• SMILES: CC(C)(C)O
• Canonical SMILES: CC(O)(C)C
• InChI: InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
• InChIKey: DKGAVHZHDRPRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropan-2-ol
• IUPAC Traditional name: 2-methyl-2-propanol
• Synonyms: 2-Methyl-2-Propanol; tert-Butyl alcohol; tert-Butyl alcohol; Trimethyl carbinol; tert-Butanol; tert-Butanol; tert-Butyl alcohol, ACS; tert-Butyl alcohol, anhydrous; 1,1-Dimethylethanol; 2-Methyl-2-propanol; Alcool butylique tertiaire; Butanol tertiaire; Butyl alcohol; Trimethyl methanol; Trimethylcarbinol; t-Butyl hydroxide; tert-Butanol; TERT-BUTYL ALCOHOL, ACS GRADE; TERT-BUTYL ALCOHOL, HPLC/SPECTRO GRADE; tert-Butanol; Tert-Butyl alcohol; 2-Methyl-2-propanol solution; tert-Butanol solution; 2-甲基-2-丙醇; 三甲基甲醇; 第三丁醇; 叔丁醇; 叔丁醇, ACS; 叔丁醇, 无水; 2-甲基-2-丙醇 溶液; 叔丁醇溶液

Database IDs

• CAS Number: 75-65-0
• EC Number: 200-889-7
• MDL Number: MFCD00004464
• Beilstein Number: 906698
• Merck Index: 141542
• PubChem SID: 46507480; 24870757; 24867672; 24858660; 24868448; 24873382; 160966976; 24862169; 24851330; 24892081; 24859879
• PubChem CID: 6386
• CHEBI ID: 45895
• CHEMBL: 16502
• Chemspider ID: 6146
• DrugBank ID: DB03900
• Gmelin ID: 1833
• MeSH Name: tert-Butyl+Alcohol
• Unique Ingredient Identifier: MD83SFE959
• Wikipedia Title: Tert-Butyl_alcohol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.086988
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.53538257
• LogD (pH = 7.4): 0.53538257
• Log P: 0.53538257
• Molar Refractivity: 22.0669 cm^3
• Polarizability: 8.715081 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.7
• LOG S: 0.32
• Solubility (Water): 1.54e+02 g/l

PROPERTIES

Physical Property

• Solubility: miscible in water
• Apperance: APHA: ≤20; Colorless liquid; Liquid
• Melting Point: 23-26 °C; 23-26 °C(lit.); 24.85 - 25.85°C (298 - 299 K); 25°C; 25-26°C
• Boiling Point: 81.85 - 82.85°C (355 - 356 K); 83 °C(lit.); 83°C; 83°C
• Flash Point: 11 °C; 11°C; 11°C(52°F); 51.8 °F
• Auto Ignition Point: 480 °C; 480°C; 896 °F
• Density: 0.775 g/ml; 0.775 g/mL; 0.775 g/mL at 25 °C(lit.); 0.786; 0.803 g/mL at 25 °C(lit.)
• Refractive Index: 1.387; 1.3870; n20/D 1.386; n20/D 1.387; n20/D 1.387(lit.); n25/D 1.3845-1.3855
• Vapor Pressure: 31 mm Hg @ 20 deg C; 31 mmHg ( 20 °C); 4.1 kPa (at 20 °C); 44 mmHg ( 26 °C)
• Vapor Density: 2.5 (vs air); 2.5 g/L
• Partition Coefficient: 0.35; 0.584
• Absorption Wavelength: λ: 215 nm Amax: 1.00; λ: 230 nm Amax: 0.50; λ: 250 nm Amax: 0.20; λ: 300-350 nm Amax: 0.01
• Odor: Camphorous
• Heat Capacity: 215.37 J K^-1 mol^-1
• Std enthalpy of combustion: -2.64479–-2.64321 MJ mol^-1
• Std enthalpy of formation: -360.04–-358.36 kJ mol^-1
• Std molar entropy: 189.5 J K^-1 mol^-1
• Transition Temperature: solidification point 25-26 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: EO1925000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1120; UN1120
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Australian Hazchem: 2YE
• Risk Statements: 11-20-36/37; R:11-20; R11, R20, R36/37
• Safety Statements: 16-26; 9-16-46; S:9-16; S2, S9, S16, S46
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• EU Index: 603-005-00-1
• GHS Pictograms: GHS exclamation mark; GHS flame; GHS02; GHS07
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  3

  1

  0
• Explode Limits: 2.4–8.0%; 8 %
• GHS Hazard statements: 225, 319, 332, 335; H225-H319-H332-H335; H225-H332-H319-H335
• GHS Precautionary statements: 210, 261, 305+351+338; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-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 1120 3/PG 2

Product Information

• Purity: ≥98.0%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.3%; ≥99.5%; ≥99.5% (GC); ≥99.7% (GC); ≥99.8% (GC); 99%; 99.5%; 99+%
• Grade: ACS; ACS reagent; analytical standard; anhydrous; CHROMASOLV®; for HPLC; HPLC; puriss. p.a.; purum; SAJ first grade; SAJ special grade
• Packaging: ampule of 1000 mg; packaged under Argon in resealable ChemSeal? bottles
• Evaporation Residue: <0.0003%; <0.0005%; ≤0.001%; ≤0.003%
• Impurities: <0.005% water; <0.01% carbonyl compounds (as HCHO); <0.050% water; ≤0.001 meq/g Titr. acid; ≤0.001% free acid (as C3H7COOH); ≤0.001% non-volatile matter; ≤0.01% carbonyl compounds (as HCHO); ≤0.01% formaldehyde; ≤0.1% water; ≤0.1% water (Karl Fischer); ≤0.5% 2-butanol
• Cation Traces: Al: ≤0.5 mg/kg; B: ≤0.02 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sn: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Contains: 7% USP water
• Shelf Life: (limited shelf life, expiry date on the label)
• λ: H2O reference
• Linear Formula: (CH3)3COH

DETAILS

DrugBank - DB03900

Drug information: experimental

Sigma Aldrich - 360538

Packaging
1, 6×1, 2, 4×4 L in poly bottle
20 L in steel drum
500, 6×500 mL in poly bottle

Sigma Aldrich - 449032

Application
Suitable for use as a freeze-drying additive. Prepared by distillation of TEBOL® 99.
Packaging
1 L in glass bottle
Legal Information
TEBOL is a registered trademark of Lyondell Chemical Properties, LP

Sigma Aldrich - 471712

Packaging
100 mL in Sure/Seal™

Sigma Aldrich - B85927

Packaging
1, 4 L in poly bottle
20 L in steel drum
500 mL in poly bottle
Legal Information
TEBOL is a registered trademark of Lyondell Chemical Properties, LP

Sigma Aldrich - 308250

Packaging
1, 6×1, 4×4 L in poly bottle
100 mL in poly bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

• For preparation of the Li salt and reaction with an acid chloride as an example of a method for esterification of hindered alcohols, see: Org. Synth. Coll., 6, 259 (1988). A general method for esterification of carboxylic acids using DCC and DMAP is illustrated for t-butyl ethyl fumarate: Org. Synth. Coll., 7, 93 (1990). For use of the same combination for the preparation of t-butyl esters of N-protected amino acids, see: Org. Prep. Proced. Int., 20, 180 (1988). See also Appendix 6.