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5320-31-0

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Basic Information
CAS No.: 5320-31-0
Name: 3,4,5-trimethoxyphenylacetaldehyde
Article Data: 18
Molecular Structure:
Molecular Structure of 5320-31-0 (3,4,5-trimethoxyphenylacetaldehyde)
Formula: C11H14O4
Molecular Weight: 210.23
Synonyms: Acetaldehyde,(3,4,5-trimethoxyphenyl)- (6CI,7CI,8CI);3,4,5-Trimethoxyphenylacetaldehyde;(3,4,5-trimethoxyphenyl)acetaldehyde;benzeneacetaldehyde, 3,4,5-trimethoxy-;
Density: 1.097 g/cm3
Boiling Point: 313.4 °C at 760 mmHg
Flash Point: 136.6 °C
PSA: 44.76000
LogP: 1.45380
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Specification

The Benzeneacetaldehyde,3,4,5-trimethoxy-, with the CAS registry number 5320-31-0, has the systematic name of (3,4,5-trimethoxyphenyl)acetaldehyde. It belongs to the product category of Benzene series. And the molecular formula of this chemical is C11H14O4. In addition, it is an intermediate metabolite of mescaline.

The physical properties of Benzeneacetaldehyde,3,4,5-trimethoxy- are as following: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 4.96; (6)ACD/BCF (pH 7.4): 4.96; (7)ACD/KOC (pH 5.5): 109.55; (8)ACD/KOC (pH 7.4): 109.55; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 56.02 cm3; (15)Molar Volume: 191.5 cm3; (16)Polarizability: 22.2×10-24cm3; (17)Surface Tension: 34 dyne/cm; (18)Density: 1.097 g/cm3; (19)Flash Point: 136.6 °C; (20)Enthalpy of Vaporization: 55.45 kJ/mol; (21)Boiling Point: 313.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000497 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=CCc1cc(OC)c(OC)c(OC)c1
(2)InChI: InChI=1/C11H14O4/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h5-7H,4H2,1-3H3
(3)InChIKey: PDZYOCOHQGFKLC-UHFFFAOYAJ