Cas no 197788-57-1 (2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxopentyl)-)
197788-57-1 structure
Product Name:2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxopentyl)-
CAS No:197788-57-1
MF:C11H14O4
MW:210.226463794708
CID:1388927
PubChem ID:54710002
Update Time:2025-04-20
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxopentyl)- Chemical and Physical Properties
Names and Identifiers
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- 2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxopentyl)-
- 4-hydroxy-6-methyl-3-pentanoylpyran-2-one
- DTXSID80716132
- 4-Hydroxy-6-methyl-3-pentanoyl-2H-pyran-2-one
- 197788-57-1
-
- Inchi： 1S/C11H14O4/c1-3-4-5-8(12)10-9(13)6-7(2)15-11(10)14/h6,13H,3-5H2,1-2H3
- InChI Key： WVQCZUPRULUMLL-UHFFFAOYSA-N
- SMILES： O1C(C)=CC(=C(C1=O)C(CCCC)=O)O
Computed Properties
- Exact Mass: 210.08922
- Monoisotopic Mass: 210.08920892g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 350
- 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
- XLogP3: 2.3
- Topological Polar Surface Area: 63.6?2
Experimental Properties
- PSA: 63.6
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxopentyl)- Related Literature
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
197788-57-1 (2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxopentyl)-) Related Products
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