3-methoxy-3-methylbutan-1-ol

• ChemBase ID: 147889
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: CC(C)(CCO)OC
• Canonical SMILES: OCCC(OC)(C)C
• InChI: InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3
• InChIKey: MFKRHJVUCZRDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-3-methylbutan-1-ol
• IUPAC Traditional name: 3-methoxy-3-methylbutan-1-ol
• Synonyms: 3-Methoxy-3-methyl-1-butanol; 3-甲氧基-3-甲基-1-丁醇

Database IDs

• CAS Number: 56539-66-3
• EC Number: 260-252-4
• MDL Number: MFCD00044771
• Beilstein Number: 1732882
• PubChem SID: 162242070; 24883782; 24865348
• PubChem CID: 62118

CALCULATED PROPERTIES

• Acid pKa: 15.882043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19155885
• LogD (pH = 7.4): 0.19155885
• Log P: 0.19155885
• Molar Refractivity: 33.2272 cm^3
• Polarizability: 13.096364 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173-175 °C(lit.); 173-175°C
• Flash Point: 159.8 °F; 71 °C; 71°C(159°F)
• Density: 0.926; 0.926 g/mL at 20 °C(lit.)
• Refractive Index: 1.4280; n20/D 1.428; n20/D 1.428(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98+%
• Grade: purum
• Impurities: ≤0.1% water
• Linear Formula: (CH3)2C(OCH3)CH2CH2OH

DETAILS

Sigma Aldrich - 408069

Packaging
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 65085

Application
Solvent which compares favorably with its isomer ethylene glycol monobutyl ether (weaker odor, lower toxicity, completely miscible with water)