Cas no 776-69-2 (1,3-Cyclohexanedione, 4-phenyl-)
776-69-2 structure
Product Name:1,3-Cyclohexanedione, 4-phenyl-
CAS No:776-69-2
MF:C12H12O2
MW:188.222483634949
CID:535676
PubChem ID:4181573
Update Time:2025-04-19
1,3-Cyclohexanedione, 4-phenyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Cyclohexanedione, 4-phenyl-
- 4-phenylcyclohexane-1,3-dione
- 4-PHENYL-1,3-CYCLOHEXANEDIONE
- PZLUHOIVGBWDBW-UHFFFAOYSA-N
- 776-69-2
- SCHEMBL1751794
- DTXSID70400391
-
- Inchi： 1S/C12H12O2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-5,11H,6-8H2
- InChI Key： PZLUHOIVGBWDBW-UHFFFAOYSA-N
- SMILES： O=C1CC(CCC1C1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 188.08376
- Monoisotopic Mass: 188.083729621g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 239
- 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: 34.1?2
Experimental Properties
- PSA: 34.14
1,3-Cyclohexanedione, 4-phenyl- Related Literature
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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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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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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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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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
776-69-2 (1,3-Cyclohexanedione, 4-phenyl-) Related Products
- 34993-51-6((R)-3-Phenyl-cyclohexanone)
- 5910-25-8(3-Phenyl-2,4-pentanedione)
- 4894-75-1(4-phenylcyclohexan-1-one)
- 3506-88-5(3-Benzyl-4-phenylbutan-2-one)
- 493-72-1(5-Phenylcyclohexane-1,3-dione)
- 1444-65-1(2-phenylcyclohexan-1-one)
- 2550-27-8(3-Methyl-4-phenylbutan-2-one)
- 38861-78-8(4-Isobutylacetophenone)
- 2893-05-2(1-Phenyl-3-methyl-2-butanone)
- 5349-62-2(4-Methyl-1-phenyl-2-pentanone)
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