Cas no 97384-48-0 (2-Benzyl-2-methyl-3-butenitrile)
97384-48-0 structure
Product Name:2-Benzyl-2-methyl-3-butenitrile
CAS No:97384-48-0
MF:C12H13N
MW:171.238322973251
CID:1002147
Update Time:2023-08-03
2-Benzyl-2-methyl-3-butenitrile Chemical and Physical Properties
Names and Identifiers
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- CitrowanilB
- 2-benzyl-2-methylbut-3-enenitrile
- CITROWANIL? B
- 2-Benzyl-2-methyl-3-butenitrile
- 2-benzyl-2-methyl-3-butenenitrile
- Benzenepropanenitrile, alpha-ethenyl-alpha-methyl-
- Benzenepropanenitrile, .alpha.-ethenyl-.alpha.-methyl-
- UKLOORXNVRHFRM-UHFFFAOYSA-N
- 2-Methyl-2-phenylmethyl-3-butenenitrile
- alpha-Methyl-alpha-vinylbenzenepropanenitrile
-
- Inchi： 1S/C12H13N/c1-3-12(2,10-13)9-11-7-5-4-6-8-11/h3-8H,1,9H2,2H3
- InChI Key： UKLOORXNVRHFRM-UHFFFAOYSA-N
- SMILES： N#CC(C=C)(C)CC1C=CC=CC=1
Computed Properties
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 217
- 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
- Topological Polar Surface Area: 23.8
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 3.1
2-Benzyl-2-methyl-3-butenitrile Related Literature
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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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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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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