4,4-dimethoxy-2-methylbutan-2-ol

• ChemBase ID: 90413
• Molecular Formular: C7H16O3
• Molecular Mass: 148.20014
• Monoisotopic Mass: 148.10994437
• SMILES: O(C(CC(C)(C)O)OC)C
• Canonical SMILES: COC(CC(O)(C)C)OC
• InChI: InChI=1S/C7H16O3/c1-7(2,8)5-6(9-3)10-4/h6,8H,5H2,1-4H3
• InChIKey: RLJXZLBECCIWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethoxy-2-methylbutan-2-ol
• IUPAC Traditional name: 4,4-dimethoxy-2-methylbutan-2-ol
• Synonyms: 4,4-Dimethoxy-2-methylbutan-2-ol; β-Hydroxyisovaleraldehyde dimethyl acetal; 4,4-Dimethoxy-2-methyl-2-butanol; β-羟基异戊醛二甲缩醛; 4,4-二甲氧基-2-甲基-2-丁醇

Database IDs

• CAS Number: 31525-67-4
• MDL Number: MFCD01863506
• PubChem SID: 24870924; 162077223
• PubChem CID: 4439980

CALCULATED PROPERTIES

• Acid pKa: 15.231743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6808048
• LogD (pH = 7.4): 0.6808048
• Log P: 0.6808048
• Molar Refractivity: 38.5947 cm^3
• Polarizability: 15.65072 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65@4mm°C
• Flash Point: 153 °F; 67 °C
• Density: 0.956; 0.956 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4226(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: (CH3O)2CHCH2C(CH3)2OH

DETAILS

Sigma Aldrich - 473707

Packaging
5 g in glass bottle