Cas no 5293-56-1 (1,3-Benzenedicarboxylic acid, 2-butyl-)
5293-56-1 structure
Product Name:1,3-Benzenedicarboxylic acid, 2-butyl-
CAS No:5293-56-1
MF:C12H14O4
MW:222.237164020538
CID:358439
PubChem ID:1770912
Update Time:2025-04-19
1,3-Benzenedicarboxylic acid, 2-butyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzenedicarboxylic acid, 2-butyl-
- 2-butylbenzene-1,3-dicarboxylic acid
- 2-n-butylisophthalic acid
- Oprea1_712224
- AKOS000663746
- HMS1672A08
- DTXSID80365124
- 5293-56-1
- CBDivE_002962
- 2-Butylisophthalic acid
- SCHEMBL679426
- Oprea1_014577
-
- Inchi： 1S/C12H14O4/c1-2-3-5-8-9(11(13)14)6-4-7-10(8)12(15)16/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,15,16)
- InChI Key： XBVFRINUJXHFCH-UHFFFAOYSA-N
- SMILES： OC(C1C=CC=C(C(=O)O)C=1CCCC)=O
Computed Properties
- Exact Mass: 222.08922
- Monoisotopic Mass: 222.08920892g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 240
- 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: 2.9
- Topological Polar Surface Area: 74.6?2
Experimental Properties
- PSA: 74.6
1,3-Benzenedicarboxylic acid, 2-butyl- Related Literature
-
Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
-
Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
-
Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
-
Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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