2,2-dimethoxyacetaldehyde

• ChemBase ID: 90378
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: O=CC(OC)OC
• Canonical SMILES: COC(C=O)OC
• InChI: InChI=1S/C4H8O3/c1-6-4(3-5)7-2/h3-4H,1-2H3
• InChIKey: OGFKTAMJLKHRAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethoxyacetaldehyde
• IUPAC Traditional name: 2,2-dimethoxyacetaldehyde
• Synonyms: Dimethoxyacetaldehyde; Glyoxal 1-(dimethyl acetal); Glyoxal dimethyl acetal; 2,2-Dimethoxyacetaldehyde solution; 2,2-Dimethoxyacetaldehyde solution; Glyoxal 1,1-dimethyl acetal solution; 2,2-dimethoxyacetaldehyde; Dimethoxyacetaldehyde; Dimethoxyethanal; Glyoxal dimethyl acetal; 乙二醛 1-(二甲基乙缩醛); 乙二醛二甲基缩醛; 2,2-二甲氧基乙醛 溶液; 2,2-二甲氧基乙醛 溶液; 乙二醛-1,1-二甲基乙缩醛 溶液; 乙二醛二甲基缩醛

Database IDs

• CAS Number: 51673-84-8
• EC Number: 000-000-0; 421-890-0
• MDL Number: MFCD00134410
• Beilstein Number: 1850744
• PubChem SID: 162077191; 24871595; 24885903
• PubChem CID: 162650

CALCULATED PROPERTIES

• Acid pKa: 18.877563
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2016967
• LogD (pH = 7.4): -0.2016967
• Log P: -0.2016967
• Molar Refractivity: 24.1213 cm^3
• Polarizability: 9.64128 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C; 100-102/759°C; 100-102°C
• Flash Point: 102°C(216°F); 168.8 °F; 76 °C; 77°C
• Density: 1.15; 1.15 g/mL at 25 °C; 1.150
• Refractive Index: 1.414; 1.4140; n20/D 1.412; n20/D 1.414
• Hydrophobicity(logP): -0.947

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 24-37; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 60% aq. soln.; 95%; 96%
• Concentration: ~60% in H2O; 60 wt. % in H2O
• Grade: technical
• Linear Formula: (CH3O)2CHCHO

DETAILS

Sigma Aldrich - 479047

Packaging
100 mL in poly bottle