4-Methylcatecholdimethylacetate supplier

Name
4-Methylcatecholdimethylacetate
EINECS
CAS No. 52589-39-6
Article Data6
CAS DataBase
Density 1.183 g/cm³
Solubility
Melting Point 39-41 °C
Formula C₁₃H₁₆O₆
Boiling Point 354.241 °C at 760 mmHg
Molecular Weight 268.266
Flash Point 154.606 °C
Transport Information
Appearance White to off-white crystalline powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Aceticacid, 2,2'-[(4-methyl-1,2-phenylene)bis(oxy)]bis-, dimethyl ester (9CI);
PSA 71.06000
LogP 1.09860

4-Methylcatecholdimethylacetate 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

Product Name

4-Methylcatecholdimethylacetate

4-Methylcatecholdimethylacetate Specification

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