Cas no 18958-19-5 (1,4-Benzenedicarboxylic acid, 2,6-dimethyl-, 1-methyl ester)
18958-19-5 structure
Product Name:1,4-Benzenedicarboxylic acid, 2,6-dimethyl-, 1-methyl ester
CAS No:18958-19-5
MF:C11H12O4
MW:208.210583686829
CID:3847382
PubChem ID:15856851
Update Time:2025-04-22
1,4-Benzenedicarboxylic acid, 2,6-dimethyl-, 1-methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Benzenedicarboxylic acid, 2,6-dimethyl-, 1-methyl ester
- SCHEMBL7232517
- DB-137683
- 1-Methyl 2,6-dimethyl-1,4-benzenedicarboxylate
- 4-(methoxycarbonyl)-3,5-dimethylbenzoic acid
- 18958-19-5
- SXAZEUCRZLPRRY-UHFFFAOYSA-N
- DTXSID501249763
- 3,5-dimethyl-4-(methoxycarbonyl)benzoic acid
-
- Inchi： 1S/C11H12O4/c1-6-4-8(10(12)13)5-7(2)9(6)11(14)15-3/h4-5H,1-3H3,(H,12,13)
- InChI Key： SXAZEUCRZLPRRY-UHFFFAOYSA-N
- SMILES： C1(C(OC)=O)=C(C)C=C(C(O)=O)C=C1C
Computed Properties
- Exact Mass: 208.07355886Da
- Monoisotopic Mass: 208.07355886Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 249
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2
- Topological Polar Surface Area: 63.6?2
1,4-Benzenedicarboxylic acid, 2,6-dimethyl-, 1-methyl ester Related Literature
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Raktani Bikshapathi,Sai Prathima Parvathaneni,Vaidya Jayathirtha Rao Green Chem., 2017,19, 4446-4450
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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