Cas no 63834-28-6 (2-hydroxy-4,6,6-trimethylheptanenitrile)
63834-28-6 structure
Product Name:2-hydroxy-4,6,6-trimethylheptanenitrile
CAS No:63834-28-6
MF:C10H19NO
MW:169.263962984085
CID:1660289
PubChem ID:44786
Update Time:2025-04-21
2-hydroxy-4,6,6-trimethylheptanenitrile Chemical and Physical Properties
Names and Identifiers
-
- 2-hydroxy-4,6,6-trimethylheptanenitrile
- heptanenitrile, 2-hydroxy-4,6,6-trimethyl-
- 63834-28-6
- DTXSID20980436
- DB-217381
-
- Inchi： 1S/C10H19NO/c1-8(5-9(12)7-11)6-10(2,3)4/h8-9,12H,5-6H2,1-4H3
- InChI Key： ZNJCKHVAGVOTRE-UHFFFAOYSA-N
- SMILES： OC(C#N)CC(C)CC(C)(C)C
Computed Properties
- Exact Mass: 169.14677
- Monoisotopic Mass: 169.146664230g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 172
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.8
- Topological Polar Surface Area: 44?2
Experimental Properties
- PSA: 44.02
2-hydroxy-4,6,6-trimethylheptanenitrile Related Literature
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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