Cas no 58422-83-6 (Cyclohexanecarbonitrile, 1-(3-oxobutyl)-)
58422-83-6 structure
Product Name:Cyclohexanecarbonitrile, 1-(3-oxobutyl)-
CAS No:58422-83-6
MF:C11H17NO
MW:179.258783102036
CID:342125
PubChem ID:71443595
Update Time:2025-04-19
Cyclohexanecarbonitrile, 1-(3-oxobutyl)- Chemical and Physical Properties
Names and Identifiers
-
- Cyclohexanecarbonitrile, 1-(3-oxobutyl)-
- 1-(3-oxobutyl)cyclohexane-1-carbonitrile
- 1-(3-Oxobutyl)cyclohexanecarbonitrile
- DTXSID10852416
- 58422-83-6
-
- Inchi： 1S/C11H17NO/c1-10(13)5-8-11(9-12)6-3-2-4-7-11/h2-8H2,1H3
- InChI Key： QBWFZHZWVMWYOJ-UHFFFAOYSA-N
- SMILES： O=C(C)CCC1(C#N)CCCCC1
Computed Properties
- Exact Mass: 179.13111
- Monoisotopic Mass: 179.131014166g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 230
- 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: 1.9
- Topological Polar Surface Area: 40.9?2
Experimental Properties
- PSA: 40.86
Cyclohexanecarbonitrile, 1-(3-oxobutyl)- Related Literature
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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4. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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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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