Cas no 61363-13-1 (1,4-Pentanedione, 1-(1,3-benzodioxol-5-yl)-)
61363-13-1 structure
Product Name:1,4-Pentanedione, 1-(1,3-benzodioxol-5-yl)-
CAS No:61363-13-1
MF:C12H12O4
MW:220.221283912659
CID:482313
PubChem ID:39244275
Update Time:2025-04-19
1,4-Pentanedione, 1-(1,3-benzodioxol-5-yl)- Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Pentanedione, 1-(1,3-benzodioxol-5-yl)-
- 1-(1,3-benzodioxol-5-yl)pentane-1,4-dione
- 1-(2H-1,3-Benzodioxol-5-yl)pentane-1,4-dione
- DTXSID70653587
- 61363-13-1
- 1-(3,4-methylenedioxyphenyl)-1,4-pentanedione
-
- Inchi： 1S/C12H12O4/c1-8(13)2-4-10(14)9-3-5-11-12(6-9)16-7-15-11/h3,5-6H,2,4,7H2,1H3
- InChI Key： QQKODNKYNVOKOY-UHFFFAOYSA-N
- SMILES： O1COC2C=CC(=CC1=2)C(CCC(C)=O)=O
Computed Properties
- Exact Mass: 220.07356
- Monoisotopic Mass: 220.07355886g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 287
- 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: 0.9
- Topological Polar Surface Area: 52.6?2
Experimental Properties
- PSA: 52.6
1,4-Pentanedione, 1-(1,3-benzodioxol-5-yl)- Related Literature
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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