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CAS No.: | 81172-89-6 |
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Name: | 4-(DIETHOXYMETHYL)BENZALDEHYDE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C12H16O3 |
Molecular Weight: | 208.257 |
Synonyms: | 1,4-Benzenedicarboxaldehydemono(diethyl acetal);4-(Diethoxymethyl)benzaldehyde;4-[Bis(ethoxy)methyl]benzaldehyde;Terephthalaldehyde mono(diethyl acetal);Terephthaldehyde diethyl monoacetal;Terephthaldehyde monodiethyl acetal; |
Density: | 1.057 g/cm3 |
Boiling Point: | 290.3 °C at 760 mmHg |
Flash Point: | 120.2 °C |
Solubility: | soluble in alcohol, chlorinated solvents and toluene. Decomposes in water. |
Appearance: | clear colorless to light yellow liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 37/39-26 |
PSA: | 35.53000 |
LogP: | 2.57070 |
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The Benzaldehyde,4-(diethoxymethyl)-, with the CAS registry number 81172-89-6, is also known as Terephthaldialdehyde monodiethyl acetal. This chemical's molecular formula is C12H16O3 and molecular weight is 208.25. What's more, both its IUPAC name and systematic name are the same which is called 4-(Diethoxymethyl)benzaldehyde. It is clear colorless to light yellow liquid and it should be kept in a cold and dry place.
Physical properties about Benzaldehyde,4-(diethoxymethyl)- are: (1) ACD/LogP: 2.72; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.72; (4) ACD/LogD (pH 7.4): 2.72; (5) ACD/BCF (pH 5.5): 68.86; (6) ACD/BCF (pH 7.4): 68.86; (7) ACD/KOC (pH 5.5): 719.82; (8) ACD/KOC (pH 7.4): 719.82; (9) #H bond acceptors: 3; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 35.53 Å2; (13) Index of Refraction: 1.52; (14) Molar Refractivity: 59.94 cm3; (15) Molar Volume: 196.9 cm3; (16) Surface Tension: 37.1 dyne/cm; (17) Density: 1.057 g/cm3; (18) Flash Point: 120.2 °C; (19) Enthalpy of Vaporization: 52.96 kJ/mol; (20) Boiling Point: 290.3 °C at 760 mmHg; (21) Vapour Pressure: 0.00209 mmHg at 25 °C.
Uses of Benzaldehyde,4-(diethoxymethyl)-: it is used to produce other chemicals. For example, it is used to produce 1-(4-Diethoxymethyl-phenyl)-ethanol.
The reaction occurs with reagent Diethyl ether at temperature of -75 °C. The yield is 98 %.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc1ccc(cc1)C(OCC)OCC
(2) InChI: InChI=1/C12H16O3/c1-3-14-12(15-4-2)11-7-5-10(9-13)6-8-11/h5-9,12H,3-4H2,1-2H3
(3) InChIKey: HTMXMFARWHNJDW-UHFFFAOYAM