2,2-dimethoxyethan-1-ol

• ChemBase ID: 302043
• Molecular Formular: C4H10O3
• Molecular Mass: 106.1204
• Monoisotopic Mass: 106.06299418
• SMILES: COC(CO)OC
• Canonical SMILES: OCC(OC)OC
• InChI: InChI=1S/C4H10O3/c1-6-4(3-5)7-2/h4-5H,3H2,1-2H3
• InChIKey: NYPNCQTUZYWFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethoxyethan-1-ol
• IUPAC Traditional name: 2,2-dimethoxyethanol
• Synonyms: 2,2-Dimethoxyethanol; Hydroxyacetaldehyde dimethyl acetal; Glycolaldehyde dimethyl acetal; 羟基乙醛二甲基缩醛

Database IDs

• CAS Number: 30934-97-5
• EC Number: 250-398-7
• MDL Number: MFCD00051799
• Beilstein Number: 1697583

CALCULATED PROPERTIES

• Acid pKa: 13.858762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28665003
• LogD (pH = 7.4): -0.28665015
• Log P: -0.28665
• Molar Refractivity: 25.0859 cm^3
• Polarizability: 10.17416 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-76°C
• Boiling Point: 68°C/21mm
• Flash Point: 66°C(150°F)
• Density: 1.050
• Refractive Index: 1.4130

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 98%