CAS No.3943-80-4,ethyl 4-hydroxy-3,5-dimethoxy-benzoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3943-80-4
Name:	ethyl 4-hydroxy-3,5-dimethoxy-benzoate
Article Data:	6

Formula:	C₁₁H₁₄O₅
Molecular Weight:	226.229
Synonyms:	Ethylsyringate;Syringic acid ethyl ester;3,5-Dimethoxy-4-hydroxybenzoic acid ethyl ester;
Density:	1.189 g/cm³
Melting Point:	93℃
Boiling Point:	352.5 °C at 760 mmHg
Flash Point:	134.2 °C
PSA:	64.99000
LogP:	1.58610

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Specification

The CAS registry number of Benzoic acid,4-hydroxy-3,5-dimethoxy-, ethyl ester is 3943-80-4. The IUPAC name is ethyl 4-hydroxy-3,5-dimethoxybenzoate. In addition, the molecular formula is C₁₁H₁₄O₅ and the molecular weight is 226.23. It is also called 3,5-dimethoxy-4-hydroxybenzoic acid ethyl ester. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 1.63; (2)ACD/LogD (pH 5.5): 1.63; (3)ACD/LogD (pH 7.4): 1.59; (4)ACD/BCF (pH 5.5): 10.16; (5)ACD/BCF (pH 7.4): 9.21; (6)ACD/KOC (pH 5.5): 182.9; (7)ACD/KOC (pH 7.4): 165.81; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 53.99 Å²; (12)Index of Refraction: 1.52; (13)Molar Refractivity: 57.89 cm³; (14)Molar Volume: 190.2 cm³; (15)Polarizability: 22.95 ×10^-24cm³; (16)Surface Tension: 40.5 dyne/cm; (17)Density: 1.189 g/cm³; (18)Flash Point: 134.2 °C; (19)Enthalpy of Vaporization: 62.1 kJ/mol; (20)Boiling Point: 352.5 °C at 760 mmHg; (21)Vapour Pressure: 1.87E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1cc(OC)c(O)c(OC)c1
(2)InChI: InChI=1/C11H14O5/c1-4-16-11(13)7-5-8(14-2)10(12)9(6-7)15-3/h5-6,12H,4H2,1-3H3
(3)InChIKey: WKUVKFZZCHINKG-UHFFFAOYAF

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	11500mg/kg (11500mg/kg)		Bromatologia i Chemia Toksykologiczna. Vol. 14, Pg. 301, 1981.