Cas no 39585-12-1 (methyl 3-cyano-2-methylpropionate)
39585-12-1 structure
Product Name:methyl 3-cyano-2-methylpropionate
CAS No:39585-12-1
MF:C6H9NO2
MW:127.141161680222
CID:924715
PubChem ID:3016095
Update Time:2025-04-19
methyl 3-cyano-2-methylpropionate Chemical and Physical Properties
Names and Identifiers
-
- methyl 3-cyano-2-methylpropionate
- methyl 3-cyano-2-methylpropanoate
- EINECS 254-532-5
- 39585-12-1
- NS00057997
- methyl 3-cyanoisobutyrate
- methyl-3-cyano-isobutyrate
- DTXSID40960194
- methyl-3-cyanoisobutyrate
- SCHEMBL6830271
-
- Inchi： 1S/C6H9NO2/c1-5(3-4-7)6(8)9-2/h5H,3H2,1-2H3
- InChI Key： OPJCVJWGOWBMJU-UHFFFAOYSA-N
- SMILES： O(C)C(C(C)CC#N)=O
Computed Properties
- Exact Mass: 127.06337
- Monoisotopic Mass: 127.063328530g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 9
- Rotatable Bond Count: 3
- Complexity: 144
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.3
- Topological Polar Surface Area: 50.1?2
Experimental Properties
- PSA: 50.09
methyl 3-cyano-2-methylpropionate Related Literature
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
-
Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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