Cas no 103980-64-9 (4(3H)-Pyrimidinone,5-hexyl-)
4(3H)-Pyrimidinone,5-hexyl- structure
Product Name:4(3H)-Pyrimidinone,5-hexyl-
CAS No:103980-64-9
MF:C10H16N2O
MW:180.246842384338
CID:225969
PubChem ID:3025551
Update Time:2025-04-19
4(3H)-Pyrimidinone,5-hexyl- Chemical and Physical Properties
Names and Identifiers
-
- 4(3H)-Pyrimidinone,5-hexyl-
- 5-hexyl-1H-pyrimidin-6-one
- 5-hexyl-3H-pyrimidin-4-one
- 4-Pyrimidinol, 5-hexyl-
- 5-Hexyl-4-pyrimidinol
- 5-hexylpyrimidin-4(3H)-one
- 103980-64-9
- DTXSID60146195
-
- Inchi： 1S/C10H16N2O/c1-2-3-4-5-6-9-7-11-8-12-10(9)13/h7-8H,2-6H2,1H3,(H,11,12,13)
- InChI Key： CFEHYVITKCDTOF-UHFFFAOYSA-N
- SMILES： O=C1C(=CN=CN1)CCCCCC
Computed Properties
- Exact Mass: 180.126263
- Monoisotopic Mass: 180.126263
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 5
- Complexity: 231
- 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
- Surface Charge: 0
- Tautomer Count: 3
- XLogP3: 2.3
- Topological Polar Surface Area: 41.5
Experimental Properties
- Density: 1.05
- Boiling Point: 297.9°Cat760mmHg
- Flash Point: 133.9°C
- Refractive Index: 1.531
- PSA: 46.01000
- LogP: 2.30500
4(3H)-Pyrimidinone,5-hexyl- Related Literature
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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