Cas no 8076-09-3 (3a,6-Dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione)
8076-09-3 structure
Product Name:3a,6-Dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CAS No:8076-09-3
MF:C10H12O3
MW:180.200483322144
CID:728567
PubChem ID:111990
Update Time:2024-03-01
3a,6-Dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione Chemical and Physical Properties
Names and Identifiers
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- 1,3-Isobenzofurandione,3a,4,7,7a-tetrahydro-3a,5(or 3a,6)-dimethyl- (9CI)
- 3a,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
- 3a,4,7,7a-Tetrahydro-3a,5(or 3a,6)-dimethylisobenzofuran-1,3-dione
- 3a,6-Dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
-
- Inchi： 1S/C10H12O3/c1-6-3-4-10(2)7(5-6)8(11)13-9(10)12/h3,7H,4-5H2,1-2H3
- InChI Key： KZOXZUAKJBQECI-UHFFFAOYSA-N
- SMILES： O1C(C2CC(C)=CCC2(C1=O)C)=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: 316
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 43.4
- XLogP3: 1
3a,6-Dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione Related Literature
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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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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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Nduka Ikpo,Jenna C. Flogeras,Francesca M. Kerton Dalton Trans., 2013,42, 8998-9006
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
8076-09-3 (3a,6-Dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione) Related Products
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