Cas no 106533-39-5 (1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-6,7-dihydroxy-, (3Z)-)
106533-39-5 structure
Product Name:1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-6,7-dihydroxy-, (3Z)-
CAS No:106533-39-5
MF:C12H14O4
MW:222.237164020538
CID:1175843
PubChem ID:71334313
Update Time:2025-04-20
1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-6,7-dihydroxy-, (3Z)- Chemical and Physical Properties
Names and Identifiers
-
- 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-6,7-dihydroxy-, (3Z)-
- 3-butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1-one
- DTXSID60762450
- 106533-39-5
- 3-Butylidene-6,7-dihydroxy-4,5-dihydro-2-benzofuran-1(3H)-one
-
- Inchi： 1S/C12H14O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,13-14H,2-3,5-6H2,1H3
- InChI Key： PHOTYFORNUMWJM-UHFFFAOYSA-N
- SMILES： O1C(C2C(=C(CCC=2C1=CCCC)O)O)=O
Computed Properties
- Exact Mass: 539.25349
- Monoisotopic Mass: 222.08920892g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 426
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 2
- Topological Polar Surface Area: 66.8?2
Experimental Properties
- PSA: 94.22
1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-6,7-dihydroxy-, (3Z)- Related Literature
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Eunkyung Choi,Minjoo Ryu,Haeri Lee,Ok-Sang Jung Dalton Trans., 2017,46, 4595-4601
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Danlei Xiang Nanoscale, 2021,13, 5497-5506
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Bo Chen,Xiaotong Shen,Zhangfeng Luo,Di Cai,Changjing Chen,Changwei Zhang,Peiyong Qin,Hui Cao,Tianwei Tan RSC Adv., 2018,8, 25602-25610
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