Cas no 29850-97-3 (Benzeneacetonitrile, a-(1-ethylpropyl)-a-(1-methylethyl)-)
29850-97-3 structure
Product Name:Benzeneacetonitrile, a-(1-ethylpropyl)-a-(1-methylethyl)-
Benzeneacetonitrile, a-(1-ethylpropyl)-a-(1-methylethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetonitrile, a-(1-ethylpropyl)-a-(1-methylethyl)-
- 3-ethyl-2-phenyl-2-propan-2-ylpentanenitrile
- 3-Ethyl-2-isopropyl-2-phenylvaleronitril
- 3-ethyl-2-phenyl-2-(propan-2-yl)pentanenitrile
- AC1L5PI1
- AC1Q4QNY
- AG-J-78063
- AR-1F3090
- CTK4G3913
- NSC129386
- DTXSID10299307
- NSC-129386
- 29850-97-3
-
- Inchi: 1S/C16H23N/c1-5-14(6-2)16(12-17,13(3)4)15-10-8-7-9-11-15/h7-11,13-14H,5-6H2,1-4H3
- InChI Key: OSDAVYNLDIKADD-UHFFFAOYSA-N
- SMILES: N#CC(C1C=CC=CC=1)(C(C)C)C(CC)CC
Computed Properties
- Exact Mass: 229.18319
- Monoisotopic Mass: 229.183049738g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 17
- Rotatable Bond Count: 5
- Complexity: 263
- 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: 5.2
- Topological Polar Surface Area: 23.8?2
Experimental Properties
- PSA: 23.79
- LogP: 4.54018
Benzeneacetonitrile, a-(1-ethylpropyl)-a-(1-methylethyl)- Related Literature
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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