-
Name
1-(3,5-Dimethoxyphenyl)-1-methylethyl phenyl carbonate
- EINECS
- CAS No. 39507-97-6
- Article Data1
- CAS DataBase
- Density 1.146 g/cm3
- Solubility
- Melting Point
- Formula C18H20O5
- Boiling Point 439.6 °C at 760 mmHg
- Molecular Weight 316.354
- Flash Point 192.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3,5-Dimethoxy-a,a-dimethylbenzyl phenyl carbonate;2-(3,5-Dimethoxyphenyl)propan-2-yl phenyl carbonate;
- PSA 53.99000
- LogP 4.15450
1-(3,5-Dimethoxyphenyl)-1-methylethyl phenyl carbonate Specification
The CAS registry number of 1-(3,5-Dimethoxyphenyl)-1-methylethyl phenyl carbonate is 39507-97-6. The systematic name is 2-(3,5-dimethoxyphenyl)propan-2-yl phenyl carbonate. In addition, the molecular formula is C18H20O5 and the molecular weight is 316.35. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about 1-(3,5-Dimethoxyphenyl)-1-methylethyl phenyl carbonate are: (1)ACD/LogP: 3.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.68; (4)ACD/LogD (pH 7.4): 3.68; (5)ACD/BCF (pH 5.5): 366.75; (6)ACD/BCF (pH 7.4): 366.75; (7)ACD/KOC (pH 5.5): 2383.3; (8)ACD/KOC (pH 7.4): 2383.3; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 86.02 cm3; (15)Molar Volume: 276 cm3; (16)Polarizability: 34.1×10-24cm3; (17)Surface Tension: 38 dyne/cm; (18)Density: 1.146 g/cm3; (19)Flash Point: 192.8 °C; (20)Enthalpy of Vaporization: 69.66 kJ/mol; (21)Boiling Point: 439.6 °C at 760 mmHg; (22)Vapour Pressure: 6.29E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Oc1ccccc1)OC(c2cc(OC)cc(OC)c2)(C)C
(2)InChI: InChI=1/C18H20O5/c1-18(2,13-10-15(20-3)12-16(11-13)21-4)23-17(19)22-14-8-6-5-7-9-14/h5-12H,1-4H3
(3)InChIKey: SWALYNJQIGGEAW-UHFFFAOYAQ
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