Cas no 866-29-5 ( )
structure
Product Name:
Chemical and Physical Properties
Names and Identifiers
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- 2-cyano-3-methyl-2-propan-2-ylbutanoic acid
- NSC407534
- diisopropyl cyanacetic acid
- 866-29-5
- SCHEMBL6583229
- di-isopropylcyanoacetic acid
- 2-Cyano-2-isopropyl-3-methylbutanoic acid
- DTXSID70324684
- NSC-407534
- NSC 407534
- 2-Cyano-3-methyl-2-(propan-2-yl)butanoic acid
-
-
- Inchi： 1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)
- InChI Key： UGKAGYIWOQXPKP-UHFFFAOYSA-N
- SMILES： OC(C(C#N)(C(C)C)C(C)C)=O
Computed Properties
- Exact Mass: 169.11
- Monoisotopic Mass: 169.11
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 214
- 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: 2.2
- Topological Polar Surface Area: 61.1?2
Experimental Properties
- Density: 1.019
- Boiling Point: 287.3°C at 760 mmHg
- Flash Point: 127.6°C
- Refractive Index: 1.456
Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
-
Jason Wan Lab Chip, 2020,20, 4528-4538
-
Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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