4-(diethoxymethyl)benzaldehyde

• ChemBase ID: 89427
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: O=Cc1ccc(cc1)C(OCC)OCC
• Canonical SMILES: CCOC(c1ccc(cc1)C=O)OCC
• InChI: InChI=1S/C12H16O3/c1-3-14-12(15-4-2)11-7-5-10(9-13)6-8-11/h5-9,12H,3-4H2,1-2H3
• InChIKey: HTMXMFARWHNJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethoxymethyl)benzaldehyde
• IUPAC Traditional name: 4-(diethoxymethyl)benzaldehyde
• Synonyms: Terephthalaldehyde mono(diethyl acetal); 4-(Diethoxymethyl)benzaldehyde 98%; Terephthalaldehyde diethyl acetal; 4-(Diethoxymethyl)benzaldehyde; 4-(Diethoxymethyl)benzaldehyde; Terephthalaldehyde mono(diethyl acetal); 4-(Diethoxymethyl)benzaldehyde; 对苯二甲醛缩二乙醛; 4-(二乙氧基甲基)苯甲醛; 对苯二甲醛单缩二乙醇

Database IDs

• CAS Number: 81172-89-6
• EC Number: 000-000-0
• MDL Number: MFCD00010217
• Beilstein Number: 4293872
• PubChem SID: 162076307; 24859018; 24856610
• PubChem CID: 595993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5540433
• LogD (pH = 7.4): 2.5540433
• Log P: 2.5540433
• Molar Refractivity: 59.4874 cm^3
• Polarizability: 22.802273 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: clear deep yellow liquid (clear)
• Boiling Point: 89-93°C/7mm; 89-93°C/7mm
• Flash Point: >110°C(230°F); >113 °C; >113°C; >235.4 °F
• Density: 1.047; 1.047 g/mL at 25 °C(lit.)
• Refractive Index: 1.5060; 1.5070; n20/D 1.506; n20/D 1.506(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%; 98%, stab.
• Grade: purum
• Linear Formula: (C2H5O)2CHC6H4CHO

DETAILS

Sigma Aldrich - 274860

Packaging
5 g in glass bottle