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CAS No.: | 83803-80-9 |
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Name: | 4-BUTYLBENZALDEHYDE DIETHYL ACETAL |
Molecular Structure: | |
Formula: | C15H24O2 |
Molecular Weight: | 236.354 |
Synonyms: | 1-butyl-4-(diethoxymethyl)benzene;benzene, 1-butyl-4-(diethoxymethyl)-;1-Butyl-4-(diethoxymethyl)benzene;4-Butylbenzaldehyde Diethyl Acetal;4-Butyl-α,α-diethoxytoluene; |
EINECS: | 280-899-6 |
Density: | 0.941 g/cm3 |
Boiling Point: | 293.4 °C at 760 mmHg |
Flash Point: | 94.4 °C |
Appearance: | Clear colourless liquid |
Safety: | 24/25 |
PSA: | 18.46000 |
LogP: | 4.10080 |
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The Benzene,1-butyl-4-(diethoxymethyl)-, with the CAS registry number 83803-80-9 and EINECS registry number 280-899-6, has the systematic name and IUPAC name of 1-butyl-4-(diethoxymethyl)benzene. It is a kind of clear colourless liquid, and the molecular formula of the chemical is C15H24O2. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of Benzene,1-butyl-4-(diethoxymethyl)- are as followings: (1)ACD/LogP: 5.35; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.35; (4)ACD/LogD (pH 7.4): 5.35; (5)ACD/BCF (pH 5.5): 6896.41; (6)ACD/BCF (pH 7.4): 6896.41; (7)ACD/KOC (pH 5.5): 19466.04; (8)ACD/KOC (pH 7.4): 19466.04; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 72 cm3; (15)Molar Volume: 251 cm3; (16)Polarizability: 28.54×10-24cm3; (17)Surface Tension: 32 dyne/cm; (18)Density: 0.941 g/cm3; (19)Flash Point: 94.4 °C; (20)Enthalpy of Vaporization: 51.17 kJ/mol; (21)Boiling Point: 293.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00302 mmHg at 25°C.
Uses of Benzene,1-butyl-4-(diethoxymethyl)-: It can be used to produce 4-butyl-benzaldehyde. This reaction will need reagent methanol, H2O, and dimethylsulfoxide. The reaction time is 5 hours with heating, and the yield is about 99.1%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(CC)C(OCC)c1ccc(cc1)CCCC
(2)InChI: InChI=1/C15H24O2/c1-4-7-8-13-9-11-14(12-10-13)15(16-5-2)17-6-3/h9-12,15H,4-8H2,1-3H3
(3)InChIKey: VZIJDIWCWDYVFM-UHFFFAOYAE