Cas no 19438-63-2 (1,3-Isobenzofurandione, 3a,4,5,6-tetrahydro-6-methyl-)
19438-63-2 structure
Product Name:1,3-Isobenzofurandione, 3a,4,5,6-tetrahydro-6-methyl-
CAS No:19438-63-2
MF:C9H10O3
MW:166.173902988434
CID:1386883
PubChem ID:71352977
Update Time:2025-04-20
1,3-Isobenzofurandione, 3a,4,5,6-tetrahydro-6-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Isobenzofurandione, 3a,4,5,6-tetrahydro-6-methyl-
- 6-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
- DTXSID60777746
- 19438-63-2
-
- Inchi： 1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h4-6H,2-3H2,1H3
- InChI Key： GAKMGDGSJARXDZ-UHFFFAOYSA-N
- SMILES： O1C(C2=CC(C)CCC2C1=O)=O
Computed Properties
- Exact Mass: 166.063
- Monoisotopic Mass: 166.062994177g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 0
- Complexity: 278
- 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
- XLogP3: 1.4
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
1,3-Isobenzofurandione, 3a,4,5,6-tetrahydro-6-methyl- Related Literature
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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Bo Wei,Zhenyu Liu,Chen Xie,Shu Yang,Wentao Tang,Aiwei Gu,Wing-Tak Wong,Ka-Leung Wong J. Mater. Chem. C, 2015,3, 12322-12327
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