Cas no 181355-44-2 (Pentanedioic acid,2-cyano-3-methyl-, 1,5-dimethyl ester)
181355-44-2 structure
Product Name:Pentanedioic acid,2-cyano-3-methyl-, 1,5-dimethyl ester
CAS No:181355-44-2
MF:C9H13NO4
MW:199.203822851181
CID:113650
Update Time:2024-01-24
Pentanedioic acid,2-cyano-3-methyl-, 1,5-dimethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Pentanedioic acid,2-cyano-3-methyl-, 1,5-dimethyl ester
- Pentanedioic acid, 2-cyano-3-methyl-, dimethyl ester (9CI)
- Pentanedioic acid, 2-cyano-3-methyl-, 1,5-dimethyl ester
-
- Inchi： 1S/C9H13NO4/c1-6(4-8(11)13-2)7(5-10)9(12)14-3/h6-7H,4H2,1-3H3
- InChI Key： QEUFPBKQTMSSKA-UHFFFAOYSA-N
- SMILES： C(OC)(=O)C(C#N)C(C)CC(OC)=O
Computed Properties
- Exact Mass: 199.08449
- Monoisotopic Mass: 199.084
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 6
- Complexity: 265
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 76.4A^2
Experimental Properties
- Density: 1.117±0.06 g/cm3(Predicted)
- Boiling Point: 294.8±25.0 °C(Predicted)
- PSA: 76.39
Pentanedioic acid,2-cyano-3-methyl-, 1,5-dimethyl ester Related Literature
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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