Cas no 52655-08-0 (Benzoic acid,3,4,5-trihydroxy-, isooctyl ester)
52655-08-0 structure
Product Name:Benzoic acid,3,4,5-trihydroxy-, isooctyl ester
CAS No:52655-08-0
MF:C15H22O5
MW:282.332185268402
CID:372153
PubChem ID:104271
Update Time:2025-04-19
Benzoic acid,3,4,5-trihydroxy-, isooctyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,3,4,5-trihydroxy-, isooctyl ester
- 6-methylheptyl 3,4,5-trihydroxybenzoate
- isooctyl gallate
- 52655-08-0
- SCHEMBL1883477
- 82W22N9RJG
- UNII-82W22N9RJG
- EINECS 258-070-5
- Benzoic acid, 3,4,5-trihydroxy-, isooctyl ester
- NS00032549
- DTXSID80200622
-
- Inchi： 1S/C15H22O5/c1-10(2)6-4-3-5-7-20-15(19)11-8-12(16)14(18)13(17)9-11/h8-10,16-18H,3-7H2,1-2H3
- InChI Key： GJCYPSBOSGWHEO-UHFFFAOYSA-N
- SMILES： O(C(C1C=C(C(=C(C=1)O)O)O)=O)CCCCCC(C)C
Computed Properties
- Exact Mass: 282.14676
- Monoisotopic Mass: 282.147
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 20
- Rotatable Bond Count: 8
- Complexity: 280
- 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
- Surface Charge: 0
- Tautomer Count: 14
- XLogP3: nothing
- Topological Polar Surface Area: 87?2
Experimental Properties
- Density: 1.183
- Boiling Point: 476.5°Cat760mmHg
- Flash Point: 174.4°C
- Refractive Index: 1.55
- PSA: 86.99
Benzoic acid,3,4,5-trihydroxy-, isooctyl ester Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
-
Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
52655-08-0 (Benzoic acid,3,4,5-trihydroxy-, isooctyl ester) Related Products
- 1083-41-6(Butyl gallate)
- 10361-12-3(Octadecyl 3,4,5-Trihydroxybenzoate)
- 2486-02-4(Isoamyl gallate)
- 18244-73-0(Myristyl Gallate)
- 1034-01-1(Octyl gallate)
- 1166-52-5(Dodecyl gallate)
- 34531-26-5(Benzoic acid,3,4,5-trihydroxy-, 2-ethylhexyl ester)
- 1087-26-9(hexyl gallate)
- 332062-08-5(Fmoc-S-3-amino-4,4-diphenyl-butyric acid)
- 1270529-38-8(1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol)
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