Cas no 72674-29-4 (2H-Pyran-2-one,5-(3-hydroxy-1-oxobutyl)-4-methoxy-6-methyl-, (+)-)
72674-29-4 structure
Product Name:2H-Pyran-2-one,5-(3-hydroxy-1-oxobutyl)-4-methoxy-6-methyl-, (+)-
CAS No:72674-29-4
MF:C11H14O5
MW:226.225863933563
CID:568298
PubChem ID:155735
Update Time:2025-04-19
2H-Pyran-2-one,5-(3-hydroxy-1-oxobutyl)-4-methoxy-6-methyl-, (+)- Chemical and Physical Properties
Names and Identifiers
-
- 2H-Pyran-2-one,5-(3-hydroxy-1-oxobutyl)-4-methoxy-6-methyl-, (+)-
- 5-(3-hydroxybutanoyl)-4-methoxy-6-methylpyran-2-one
- pyrenocine B
- 2H-pyran-2-one, 5-(3-hydroxy-1-oxobutyl)-4-methoxy-6-methyl-
- 5-(3-Hydroxybutanoyl)-4-methoxy-6-methyl-2H-pyran-2-one
- CHEMBL4446881
- SCHEMBL11401320
- 2H-Pyran-2-one, 5-(3-hydroxy-1-oxobutyl)-4-methoxy-6-methyl-, (+)-
- EN300-11731061
- Pyrenocine B putative
- 72674-29-4
- DTXSID20993506
- Pyrenocin B
-
- Inchi： 1S/C11H14O5/c1-6(12)4-8(13)11-7(2)16-10(14)5-9(11)15-3/h5-6,12H,4H2,1-3H3
- InChI Key： NXDGLHJHHJJTSZ-UHFFFAOYSA-N
- SMILES： O1C(C=C(C(=C1C)C(CC(C)O)=O)OC)=O
Computed Properties
- Exact Mass: 226.08412
- Monoisotopic Mass: 226.084
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 378
- 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
- Surface Charge: 0
- Tautomer Count: 9
- XLogP3: -0.1
- Topological Polar Surface Area: 72.8?2
Experimental Properties
- Density: 1.23
- Boiling Point: 411.8°C at 760 mmHg
- Flash Point: 161.1°C
- Refractive Index: 1.517
- PSA: 72.83
2H-Pyran-2-one,5-(3-hydroxy-1-oxobutyl)-4-methoxy-6-methyl-, (+)- Related Literature
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
-
Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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