Cas no 95577-44-9 (Heptanenitrile, 2-hydroxy-)
Heptanenitrile, 2-hydroxy- structure
Product Name:Heptanenitrile, 2-hydroxy-
CAS No:95577-44-9
MF:C7H13NO
MW:127.184221982956
CID:751762
PubChem ID:10057521
Update Time:2025-04-19
Heptanenitrile, 2-hydroxy- Chemical and Physical Properties
Names and Identifiers
-
- Heptanenitrile, 2-hydroxy-
- 2-hydroxyheptanenitrile
- DTXSID50434790
- 95577-44-9
- SCHEMBL686346
- 116297-10-0
-
- Inchi： 1S/C7H13NO/c1-2-3-4-5-7(9)6-8/h7,9H,2-5H2,1H3
- InChI Key： JEWPACUDYNBTSN-UHFFFAOYSA-N
- SMILES： OC(C#N)CCCCC
Computed Properties
- Exact Mass: 127.099714038g/mol
- Monoisotopic Mass: 127.099714038g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 9
- Rotatable Bond Count: 4
- Complexity: 103
- 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: 1.7
- Topological Polar Surface Area: 44?2
Heptanenitrile, 2-hydroxy- Related Literature
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
-
Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
-
Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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M. A. Piechowiak,A. Videcoq,R. Ferrando,D. Bochicchio,C. Pagnoux,F. Rossignol Phys. Chem. Chem. Phys., 2012,14, 1431-1439
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