Cas no 52392-55-9 (1,4-Benzenedicarboxylic acid, butyl methyl ester)
52392-55-9 structure
Product Name:1,4-Benzenedicarboxylic acid, butyl methyl ester
CAS No:52392-55-9
MF:C13H16O4
MW:236.263744354248
CID:359745
PubChem ID:11096590
Update Time:2025-04-19
1,4-Benzenedicarboxylic acid, butyl methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Benzenedicarboxylic acid, butyl methyl ester
- 4-O-butyl 1-O-methyl benzene-1,4-dicarboxylate
- Terephthalic acid, butyl methyl ester
- SCHEMBL6057132
- DTXSID50455102
- 52392-55-9
- 1-BUTYL 4-METHYL BENZENE-1,4-DICARBOXYLATE
- QLQUJFWQAAVXQO-UHFFFAOYSA-N
-
- Inchi： 1S/C13H16O4/c1-3-4-9-17-13(15)11-7-5-10(6-8-11)12(14)16-2/h5-8H,3-4,9H2,1-2H3
- InChI Key： QLQUJFWQAAVXQO-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC(C(=O)OC)=CC=1)=O)CCCC
Computed Properties
- Exact Mass: 236.10488
- Monoisotopic Mass: 236.10485899g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 7
- Complexity: 254
- 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: 3.8
- Topological Polar Surface Area: 52.6?2
Experimental Properties
- PSA: 52.6
1,4-Benzenedicarboxylic acid, butyl methyl ester Related Literature
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Sheng Wang,Wenxian Xie,Xiu Zhang,Xia Zou,Yan Zhang Chem. Commun., 2012,48, 5907-5909
-
Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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5. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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