2,2-dimethoxypropanal

• ChemBase ID: 295998
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: CC(C=O)(OC)OC
• Canonical SMILES: COC(C=O)(OC)C
• InChI: InChI=1S/C5H10O3/c1-5(4-6,7-2)8-3/h4H,1-3H3
• InChIKey: DWJDEJZHYRTMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethoxypropanal
• IUPAC Traditional name: 2,2-dimethoxypropanal
• Synonyms: Methylglyoxal dimethyl acetal; 1,1-Dimethoxyacetone; Pyruvic aldehyde dimethyl acetal; 丙酮醛二甲基乙缩醛

Database IDs

• CAS Number: 6342-56-9
• EC Number: 228-735-4
• MDL Number: MFCD00008758
• Beilstein Number: 1560557
• PubChem SID: 180681529
• PubChem CID: 7568181

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2752602
• LogD (pH = 7.4): 0.2752602
• Log P: 0.2752602
• Molar Refractivity: 29.1248 cm^3
• Polarizability: 11.458225 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -57°C
• Boiling Point: 133-135°C
• Flash Point: 34°C(93°F)
• Density: 0.998
• Refractive Index: 1.3980

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 7-26-33-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97+%

REFERENCES

• The cyclohexylimine or the N,N-dimethylhydrazone can be lithiated at the methyl group with LDA to give useful synthetic species capable of alkylation, etc.: Synthesis, 198 (1977). For a review of the alkylation of nitrogen derivatives of carbonyl compounds, see: Synthesis, 517 (1983).