Cas no 21954-81-4 (Butanoic acid, 2-cyano-3,3-dimethyl-, ethyl ester)
21954-81-4 structure
Product Name:Butanoic acid, 2-cyano-3,3-dimethyl-, ethyl ester
CAS No:21954-81-4
MF:C9H15NO2
MW:169.220902681351
CID:1409396
PubChem ID:11073831
Update Time:2025-04-20
Butanoic acid, 2-cyano-3,3-dimethyl-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid, 2-cyano-3,3-dimethyl-, ethyl ester
- ethyl 2-cyano-3,3-dimethylbutanoate
- DTXSID10454196
- 21954-81-4
- SCHEMBL7701354
-
- Inchi： 1S/C9H15NO2/c1-5-12-8(11)7(6-10)9(2,3)4/h7H,5H2,1-4H3
- InChI Key： GCUYMKANURBHLF-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C#N)C(C)(C)C)=O
Computed Properties
- Exact Mass: 169.11035
- Monoisotopic Mass: 169.110278721g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 206
- 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: 2.1
- Topological Polar Surface Area: 50.1?2
Experimental Properties
- PSA: 50.09
Butanoic acid, 2-cyano-3,3-dimethyl-, ethyl ester Related Literature
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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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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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5. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
21954-81-4 (Butanoic acid, 2-cyano-3,3-dimethyl-, ethyl ester) Related Products
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- 28246-87-9(Ethyl 1-cyanocyclobutanecarboxylate)
- 1558-81-2(Ethyl 1-cyanocyclopropanecarboxylate)
- 28247-14-5(ethyl 1-cyanocyclopentane-1-carboxylate)
- 2098070-20-1(2-(3-(Pyridin-3-yl)-1H-pyrazol-1-yl)acetimidamide)
- 2680771-01-9(4-cyclopentyl-3-{(prop-2-en-1-yloxy)carbonylamino}butanoic acid)
- 1444113-98-7(N-(3-cyanothiolan-3-yl)-2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxamide)
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