Cas no 22073-85-4 (2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxobutyl)-)
22073-85-4 structure
Product Name:2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxobutyl)-
CAS No:22073-85-4
MF:C10H12O4
MW:196.199883460999
CID:1410114
PubChem ID:54684273
Update Time:2025-04-20
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxobutyl)- Chemical and Physical Properties
Names and Identifiers
-
- 2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxobutyl)-
- CHEBI:173972
- 3-butanoyl-4-hydroxy-6-methyl-2h-pyran-2-one
- DTXSID901258594
- 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
- SCHEMBL11769303
- 3-butanoyl-4-hydroxy-6-methylpyran-2-one
- CHEMBL275061
- 22073-85-4
-
- Inchi： 1S/C10H12O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h5,12H,3-4H2,1-2H3
- InChI Key： CVTPSMRXSUPVPJ-UHFFFAOYSA-N
- SMILES： CCCC(C1C(=O)OC(C)=CC=1O)=O
Computed Properties
- Exact Mass: 196.07356
- Monoisotopic Mass: 196.074
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 336
- 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
- Topological Polar Surface Area: 63.6A^2
- XLogP3: 1.8
Experimental Properties
- PSA: 63.6
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxobutyl)- Related Literature
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
22073-85-4 (2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxobutyl)-) Related Products
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