Cas no 66491-67-6 (1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4,5-dimethyl-)
66491-67-6 structure
Product Name:1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4,5-dimethyl-
CAS No:66491-67-6
MF:C10H12O3
MW:180.200483322144
CID:388408
PubChem ID:564657
Update Time:2025-04-19
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4,5-dimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4,5-dimethyl-
- 4,5-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
- DTXSID50340428
- 66491-67-6
- 4,5-Dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione #
- JTQIJOSTTCDFGH-UHFFFAOYSA-N
-
- Inchi： 1S/C10H12O3/c1-5-3-4-7-8(6(5)2)10(12)13-9(7)11/h3,6-8H,4H2,1-2H3
- InChI Key： JTQIJOSTTCDFGH-UHFFFAOYSA-N
- SMILES： O1C(C2CC=C(C)C(C)C2C1=O)=O
Computed Properties
- Exact Mass: 180.078644241g/mol
- Monoisotopic Mass: 180.078644241g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 303
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 3
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1
- Topological Polar Surface Area: 43.4?2
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4,5-dimethyl- Related Literature
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
66491-67-6 (1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4,5-dimethyl-) Related Products
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