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CAS No.: | 18066-68-7 |
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Name: | ETHYL 3,4-DIMETHOXYPHENYLACETATE |
Article Data: | 25 |
Molecular Structure: | |
Formula: | C12H16O4 |
Molecular Weight: | 224.257 |
Synonyms: | Aceticacid, (3,4-dimethoxyphenyl)-, ethyl ester (6CI,7CI,8CI);3,4-Dimethoxyphenylacetic acid ethyl ester;Ethyl 3,4-dimethoxyphenylacetate;NSC 10152; |
EINECS: | 241-974-9 |
Density: | 1.084 g/cm3 |
Boiling Point: | 302 °C at 760 mmHg |
Flash Point: | 129.3 °C |
Hazard Symbols: | Xn,Xi |
Risk Codes: | R22; R36/37/38 |
PSA: | 44.76000 |
LogP: | 1.80940 |
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The CAS register number of Benzeneacetic acid,3,4-dimethoxy-, ethyl ester is 18066-68-7. It also can be called as 3,4-Dimethoxyphenylacetic acid ethyl ester and the systematic name about this chemical is ethyl (3,4-dimethoxyphenyl)acetate. The molecular formula about this chemical is C12H16O4 and the molecular weight is 224.25. It belongs to the following product categories which include Catechol Derivatives; Aromatic Esters and so on.
Physical properties about Benzeneacetic acid,3,4-dimethoxy-, ethyl ester are: (1)ACD/LogP: 2.23; (2)ACD/LogD (pH 5.5): 2.23; (3)ACD/LogD (pH 7.4): 2.23; (4)ACD/BCF (pH 5.5): 29.38; (5)ACD/BCF (pH 7.4): 29.38; (6)ACD/KOC (pH 5.5): 391.29; (7)ACD/KOC (pH 7.4): 391.29; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 44.76 Å2; (11)Index of Refraction: 1.494; (12)Molar Refractivity: 60.19 cm3; (13)Molar Volume: 206.7 cm3; (14)Polarizability: 23.86x10-24cm3; (15)Surface Tension: 34.6 dyne/cm; (16)Density: 1.084 g/cm3; (17)Flash Point: 129.3 °C; (18)Enthalpy of Vaporization: 54.22 kJ/mol; (19)Boiling Point: 302 °C at 760 mmHg; (20)Vapour Pressure: 0.00102 mmHg at 25 °C.
Preparation: this chemical can be prepared by (3,4-dimethoxy-phenyl)-acetic acid and ethanol. This reaction will need heating and reagent Fe(3+)-K-10 montmorillonite clay. The reaction time is 7.5 hour(s). The yield is about 92%.
Uses of Benzeneacetic acid,3,4-dimethoxy-, ethyl ester: it can be used to produce (3,4-dimethoxy-phenyl)-malonic acid diethyl ester with carbonic acid diethyl ester. This reaction will need reagent NaOEt and solvent toluene. This reaction needs heating. The yield is about 86%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)Cc1cc(OC)c(OC)cc1
(2)InChI: InChI=1/C12H16O4/c1-4-16-12(13)8-9-5-6-10(14-2)11(7-9)15-3/h5-7H,4,8H2,1-3H3
(3)InChIKey: WZKCZNJTDZCNMH-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C12H16O4/c1-4-16-12(13)8-9-5-6-10(14-2)11(7-9)15-3/h5-7H,4,8H2,1-3H3
(5)Std. InChIKey: WZKCZNJTDZCNMH-UHFFFAOYSA-N