Cas no 20129-63-9 (Butyric acid,tetraester with 2,3,5,6-tetrahydroxy-p-benzoquinone (8CI))
20129-63-9 structure
Product Name:Butyric acid,tetraester with 2,3,5,6-tetrahydroxy-p-benzoquinone (8CI)
CAS No:20129-63-9
MF:C22H28O10
MW:452.451727867126
CID:287728
PubChem ID:260521
Update Time:2025-04-19
Butyric acid,tetraester with 2,3,5,6-tetrahydroxy-p-benzoquinone (8CI) Chemical and Physical Properties
Names and Identifiers
-
- Butyric acid,tetraester with 2,3,5,6-tetrahydroxy-p-benzoquinone (8CI)
- [2,4,5-tri(butanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] butanoate
- 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetrayl tetrabutanoate
- DTXSID60293754
- NSC91869
- 20129-63-9
- NSC-91869
-
- Inchi： 1S/C22H28O10/c1-5-9-13(23)29-19-17(27)21(31-15(25)11-7-3)22(32-16(26)12-8-4)18(28)20(19)30-14(24)10-6-2/h5-12H2,1-4H3
- InChI Key： NHMHPUBQUINIEZ-UHFFFAOYSA-N
- SMILES： O(C(CCC)=O)C1C(C(=C(C(C=1OC(CCC)=O)=O)OC(CCC)=O)OC(CCC)=O)=O
Computed Properties
- Exact Mass: 452.16824
- Monoisotopic Mass: 452.16824709g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 32
- Rotatable Bond Count: 16
- Complexity: 713
- 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: 3.2
- Topological Polar Surface Area: 139?2
Experimental Properties
- PSA: 139.34
Butyric acid,tetraester with 2,3,5,6-tetrahydroxy-p-benzoquinone (8CI) Related Literature
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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