Cas no 90137-61-4 (2,4-Pentanedione, 3-(1,3-benzodioxol-5-ylmethyl)-)
90137-61-4 structure
Product Name:2,4-Pentanedione, 3-(1,3-benzodioxol-5-ylmethyl)-
CAS No:90137-61-4
MF:C13H14O4
MW:234.247864246368
CID:793539
PubChem ID:19382708
Update Time:2025-04-19
2,4-Pentanedione, 3-(1,3-benzodioxol-5-ylmethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 2,4-Pentanedione, 3-(1,3-benzodioxol-5-ylmethyl)-
- 3-(1,3-benzodioxol-5-ylmethyl)pentane-2,4-dione
- 3-[(2H-1,3-Benzodioxol-5-yl)methyl]pentane-2,4-dione
- DTXSID60598559
- 90137-61-4
- SCHEMBL9126115
-
- Inchi： 1S/C13H14O4/c1-8(14)11(9(2)15)5-10-3-4-12-13(6-10)17-7-16-12/h3-4,6,11H,5,7H2,1-2H3
- InChI Key： NXLJHBLLNKYHHK-UHFFFAOYSA-N
- SMILES： O1COC2=CC=C(C=C12)CC(C(C)=O)C(C)=O
Computed Properties
- Exact Mass: 234.08920892g/mol
- Monoisotopic Mass: 234.08920892g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 4
- Complexity: 299
- 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: 1.8
- Topological Polar Surface Area: 52.6?2
2,4-Pentanedione, 3-(1,3-benzodioxol-5-ylmethyl)- Related Literature
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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Eunice Y.-L. Hui,Bhimsen Rout,Yaw Sing Tan,Kok-Ping Chan,Charles W. Johannes Org. Biomol. Chem., 2018,16, 389-392
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Connor J. Taylor,Hikaru Seki,Friederike M. Dannheim,Mark J. Willis,Graeme Clemens,Brian A. Taylor,Thomas W. Chamberlain,Richard A. Bourne React. Chem. Eng., 2021,6, 1404-1411
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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