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| CAS No.: | 52589-39-6 |
|---|---|
| Name: | 4-Methylcatecholdimethylacetate |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C13H16O6 |
| Molecular Weight: | 268.266 |
| Synonyms: | Aceticacid, 2,2'-[(4-methyl-1,2-phenylene)bis(oxy)]bis-, dimethyl ester (9CI); |
| Density: | 1.183 g/cm3 |
| Melting Point: | 39-41 °C |
| Boiling Point: | 354.241 °C at 760 mmHg |
| Flash Point: | 154.606 °C |
| Appearance: | White to off-white crystalline powder |
| PSA: | 71.06000 |
| LogP: | 1.09860 |
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Specification
The 4-Methylcatecholdimethylacetate is an organic compound with the formula C13H16O6. The systematic name of this chemical is dimethyl 2,2'-[(4-methylbenzene-1,2-diyl)bis(oxy)]diacetate. With the CAS registry number 52589-39-6, it is also named as acetic acid, 2,2'-[(4-methyl-1,2-phenylene)bis(oxy)]bis-, dimethyl ester. In addition, the molecular weight is 268.26.
The other characteristics of 4-Methylcatecholdimethylacetate can be summarized as: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 80; (8)ACD/KOC (pH 7.4): 80; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 71.06 Å2; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 66.516 cm3; (15)Molar Volume: 226.704 cm3; (16)Polarizability: 26.369×10-24 cm3; (17)Surface Tension: 39.09 dyne/cm; (18)Density: 1.183 g/cm3; (19)Flash Point: 154.606 °C; (20)Enthalpy of Vaporization: 59.926 kJ/mol; (21)Boiling Point: 354.241 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)COc1ccc(cc1OCC(=O)OC)C
2. InChI:InChI=1/C13H16O6/c1-9-4-5-10(18-7-12(14)16-2)11(6-9)19-8-13(15)17-3/h4-6H,7-8H2,1-3H3
3. InChIKey:INCGXCFQGBLZHB-UHFFFAOYAX
4. Std. InChI:InChI=1S/C13H16O6/c1-9-4-5-10(18-7-12(14)16-2)11(6-9)19-8-13(15)17-3/h4-6H,7-8H2,1-3H3
5. Std. InChIKey:INCGXCFQGBLZHB-UHFFFAOYSA-N