Cas no 6061-93-4 (2-Butene-1,2,3-tricarboxylicacid, (2Z)-)
6061-93-4 structure
Product Name:2-Butene-1,2,3-tricarboxylicacid, (2Z)-
2-Butene-1,2,3-tricarboxylicacid, (2Z)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Butene-1,2,3-tricarboxylicacid, (2Z)-
- (Z)-but-2-ene-1,2,3-tricarboxylic acid
- CHEBI:16717
- cis-2-Methylaconitate
- alpha-Methyl-cis-aconitate
- 6061-93-4
- cis-2-Butene-1,2,3-tricarboxylic acid
- 2-Butene-1,2,3-tricarboxylic acid, (Z)-
- C04225
- SCHEMBL12045514
- Q27102041
- (Z)-2-Butene-1,2,3-tricarboxylic acid
- alpha-Methylaconitate
- (2Z)-but-2-ene-1,2,3-tricarboxylic acid
- (1Z)-1-methylprop-1-ene-1,2,3-tricarboxylic acid
- DTXSID901284838
- AKOS006309225
- (2Z)-2-Butene-1,2,3-tricarboxylic acid
-
- Inchi： 1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-
- InChI Key： NUZLRKBHOBPTQV-ARJAWSKDSA-N
- SMILES： OC(/C(=C(\C(=O)O)/C)/CC(=O)O)=O
Computed Properties
- Exact Mass: 642.05367
- Monoisotopic Mass: 188.03208797g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 13
- Rotatable Bond Count: 4
- Complexity: 287
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.6
- Topological Polar Surface Area: 112?2
Experimental Properties
- PSA: 113.45
2-Butene-1,2,3-tricarboxylicacid, (2Z)- Related Literature
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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H. V. Jain,D. Verthelyi,S. L. Beaucage RSC Adv., 2017,7, 42519-42528
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