Cas no 72649-02-6 (2H-Pyran-2-one, 5,6-dihydro-3-methyl-)
72649-02-6 structure
Product Name:2H-Pyran-2-one, 5,6-dihydro-3-methyl-
CAS No:72649-02-6
MF:C6H8O2
MW:112.126522064209
CID:543603
PubChem ID:12553931
Update Time:2025-04-19
2H-Pyran-2-one, 5,6-dihydro-3-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 2H-Pyran-2-one, 5,6-dihydro-3-methyl-
- DTXSID40502331
- 3-Methyl-5,6-dihydro-2H-pyran-2-one
- SCHEMBL982115
- 137867-49-3
- 3-Methyl-5,6-dihydro-pyran-2-one
- methyl-5,6-dihydropyran-2-one
- 72649-02-6
-
- Inchi： 1S/C6H8O2/c1-5-3-2-4-8-6(5)7/h3H,2,4H2,1H3
- InChI Key： ZZYNAFWMGGBODV-UHFFFAOYSA-N
- SMILES： O1C(C(C)=CCC1)=O
Computed Properties
- Exact Mass: 112.05244
- Monoisotopic Mass: 112.052429494g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 26
- Rotatable Bond Count: 5
- Complexity: 679
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 6
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -2.4
- Tautomer Count: 2
- Surface Charge: 0
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
2H-Pyran-2-one, 5,6-dihydro-3-methyl- Related Literature
-
Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
-
M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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