Cas no 72306-54-8 (Octanenitrile, 3-oxo-)
Octanenitrile, 3-oxo- structure
Product Name:Octanenitrile, 3-oxo-
CAS No:72306-54-8
MF:C8H13NO
MW:139.194922208786
CID:544173
PubChem ID:13688250
Update Time:2025-04-19
Octanenitrile, 3-oxo- Chemical and Physical Properties
Names and Identifiers
-
- Octanenitrile, 3-oxo-
- 3-oxooctanenitrile
- DTXSID00546776
- 72306-54-8
- SCHEMBL3708578
-
- Inchi： 1S/C8H13NO/c1-2-3-4-5-8(10)6-7-9/h2-6H2,1H3
- InChI Key： BOEHLBBNNUELRG-UHFFFAOYSA-N
- SMILES： O=C(CC#N)CCCCC
Computed Properties
- Exact Mass: 139.09979
- Monoisotopic Mass: 139.099714038g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 5
- Complexity: 143
- 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: 1.7
- Topological Polar Surface Area: 40.9?2
Experimental Properties
- PSA: 40.86
Octanenitrile, 3-oxo- Related Literature
-
Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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