Cas no 143612-02-6 (2,5-Cyclohexadien-1-one,4-hydroxy-4-methyl-2-(1-methylethyl)-)
143612-02-6 structure
Product Name:2,5-Cyclohexadien-1-one,4-hydroxy-4-methyl-2-(1-methylethyl)-
CAS No:143612-02-6
MF:C10H14O2
MW:166.216963291168
CID:108429
Update Time:2024-01-24
2,5-Cyclohexadien-1-one,4-hydroxy-4-methyl-2-(1-methylethyl)- Chemical and Physical Properties
Names and Identifiers
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- 2,5-Cyclohexadien-1-one,4-hydroxy-4-methyl-2-(1-methylethyl)-
- 2,5-Cyclohexadien-1-one,4-hydroxy-4-methyl-2-(1-methylethyl)-(9CI)
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- Inchi： 1S/C10H14O2/c1-7(2)8-6-10(3,12)5-4-9(8)11/h4-7,12H,1-3H3
- InChI Key： WRZMTCFJCIPNFG-UHFFFAOYSA-N
- SMILES： C1(=O)C=CC(O)(C)C=C1C(C)C
Computed Properties
- Exact Mass: 166.09942
- Monoisotopic Mass: 166.099
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 31
- Rotatable Bond Count: 6
- Complexity: 791
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 15
- XLogP3: 4.6
- Topological Polar Surface Area: 37.3A^2
Experimental Properties
- PSA: 37.3
- LogP: 1.45870
2,5-Cyclohexadien-1-one,4-hydroxy-4-methyl-2-(1-methylethyl)- Related Literature
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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