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CAS No.: | 59365-66-1 |
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Name: | 3-(3,5-Dimethylphenoxy)propane-1,2-diol |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C11H16O3 |
Molecular Weight: | 196.246 |
Synonyms: | 1,2-propanediol, 3-(3,5-dimethylphenoxy)-; |
Density: | 1.125 g/cm3 |
Melting Point: | 66-67 °C |
Boiling Point: | 372.7 °C at 760 mmHg |
Flash Point: | 179.2 °C |
PSA: | 49.69000 |
LogP: | 1.03540 |
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The 3-(3,5-Dimethylphenoxy)propane-1,2-diol, with the CAS registry number 59365-66-1, is also called 1,2-propanediol, 3-(3,5-dimethylphenoxy)-. And the molecular formula of the chemical is C11H16O3.
The characteristics of 3-(3,5-Dimethylphenoxy)propane-1,2-diol are as followings: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 27.69 Å2; (7)Index of Refraction: 1.541; (8)Molar Refractivity: 54.87 cm3; (9)Molar Volume: 174.3 cm3; (10)Polarizability: 21.75×10-24cm3; (11)Surface Tension: 44.1 dyne/cm; (12)Density: 1.125 g/cm3; (13)Flash Point: 179.2 °C; (14)Enthalpy of Vaporization: 65.4 kJ/mol; (15)Boiling Point: 372.7 °C at 760 mmHg; (16)Vapour Pressure: 3.23E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(c1cc(cc(c1)C)C)CC(O)CO
(2)InChI: InChI=1/C11H16O3/c1-8-3-9(2)5-11(4-8)14-7-10(13)6-12/h3-5,10,12-13H,6-7H2,1-2H3
(3)InChIKey: BUPIGXJCEVUNSJ-UHFFFAOYAC