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178445-86-8

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Basic Information
CAS No.: 178445-86-8
Name: 1,1-DIMETHYLETHYL [3-[3-(3,4-DIMETHOXYPHENYL)-1-OXO-PROPYL]PHENOXY]-ACETATE
Article Data: 15
Molecular Structure:
Molecular Structure of 178445-86-8 (1,1-DIMETHYLETHYL [3-[3-(3,4-DIMETHOXYPHENYL)-1-OXO-PROPYL]PHENOXY]-ACETATE)
Formula: C23H28O6
Molecular Weight: 400.472
Synonyms: Aceticacid, [3-[3-(3,4-dimethoxyphenyl)-1-oxopropyl]phenoxy]-, 1,1-dimethylethylester (9CI);
Density: 1.124 g/cm3
Boiling Point: 521.9 °C at 760 mmHg
Flash Point: 224.7 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:;
">  Xi:;
PSA: 71.06000
LogP: 4.23980
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Specification

This chemical is called Acetic acid,2-[3-[3-(3,4-dimethoxyphenyl)-1-oxopropyl]phenoxy]-, 1,1-dimethylethyl ester, and its systematic name is Tert-butyl {3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy}acetate. With the molecular formula of C23H28O6, its molecular weight is 400.46. The CAS registry number of the chemical is 178445-86-8. 

Other characteristics of Acetic acid,2-[3-[3-(3,4-dimethoxyphenyl)-1-oxopropyl]phenoxy]-, 1,1-dimethylethyl ester can be summarised as followings: (1)ACD/LogP: 4.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.25; (4)ACD/LogD (pH 7.4): 4.25; (5)ACD/BCF (pH 5.5): 998.04; (6)ACD/BCF (pH 7.4): 998.04; (7)ACD/KOC (pH 5.5): 4879.68; (8)ACD/KOC (pH 7.4): 4879.68; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 71.06 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 110.34 cm3; (15)Molar Volume: 356.2 cm3; (16)Polarizability: 43.74×10-24cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.124 g/cm3; (19)Flash Point: 224.7 °C; (20)Enthalpy of Vaporization: 79.52 kJ/mol; (21)Boiling Point: 521.9 °C at 760 mmHg; (22)Vapour Pressure: 5.43E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC(C)(C)C)COc1cccc(c1)C(=O)CCc2cc(OC)c(OC)cc2
2.InChI: InChI=1/C23H28O6/c1-23(2,3)29-22(25)15-28-18-8-6-7-17(14-18)19(24)11-9-16-10-12-20(26-4)21(13-16)27-5/h6-8,10,12-14H,9,11,15H2,1-5H3
3.InChIKey: ALZNWMXUAQSCSA-UHFFFAOYAR
4.Std. InChI: InChI=1S/C23H28O6/c1-23(2,3)29-22(25)15-28-18-8-6-7-17(14-18)19(24)11-9-16-10-12-20(26-4)21(13-16)27-5/h6-8,10,12-14H,9,11,15H2,1-5H3
5.Std. InChIKey: ALZNWMXUAQSCSA-UHFFFAOYSA-N