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129117-85-7 | 1,3-Benzenedicarboxylic acid, 2-hydroxy-5-methyl-, 1,3-dimethyl ester
CAS No: 129117-85-7 Catalog No: AG000YVF MDL No:
Product Description
Catalog Number:
AG000YVF
Chemical Name:
1,3-Benzenedicarboxylic acid, 2-hydroxy-5-methyl-, 1,3-dimethyl ester
CAS Number:
129117-85-7
Molecular Formula:
C11H12O5
Molecular Weight:
224.2100
IUPAC Name:
dimethyl 2-hydroxy-5-methylbenzene-1,3-dicarboxylate
InChI:
InChI=1S/C11H12O5/c1-6-4-7(10(13)15-2)9(12)8(5-6)11(14)16-3/h4-5,12H,1-3H3
InChI Key:
RIFTZRIFXODMHH-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(C)cc(c1O)C(=O)OC
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.068g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.212g/mol
Monoisotopic Mass:
224.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Spectral response of 4-methyl-2,6-dicarbomethoxyphenol, an excited-state intramolecular proton-transfer probe in cyclohexane-ethanol mixtures: signatures of medium microheterogeneity. | The journal of physical chemistry. B 20111020 |
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