Cas no 61885-19-6 (Benzoic acid, 2,3,6-trihydroxy-, methyl ester)
61885-19-6 structure
Product Name:Benzoic acid, 2,3,6-trihydroxy-, methyl ester
CAS No:61885-19-6
MF:C8H8O5
MW:184.146122932434
CID:463832
PubChem ID:12318194
Update Time:2025-04-19
Benzoic acid, 2,3,6-trihydroxy-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2,3,6-trihydroxy-, methyl ester
- methyl 2,3,6-trihydroxybenzoate
- DTXSID20488028
- 61885-19-6
-
- Inchi： 1S/C8H8O5/c1-13-8(12)6-4(9)2-3-5(10)7(6)11/h2-3,9-11H,1H3
- InChI Key： JMHTWRAXAAZKPL-UHFFFAOYSA-N
- SMILES： OC1C(=CC=C(C=1C(=O)OC)O)O
Computed Properties
- Exact Mass: 184.03714
- Monoisotopic Mass: 184.03717335g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 193
- 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: 1.3
- Topological Polar Surface Area: 87?2
Experimental Properties
- PSA: 86.99
Benzoic acid, 2,3,6-trihydroxy-, methyl ester Related Literature
-
Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
-
Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
61885-19-6 (Benzoic acid, 2,3,6-trihydroxy-, methyl ester) Related Products
- 2150-46-1(Methyl 2,5-dihydroxybenzoate)
- 119-36-8(Methyl salicylate)
- 3943-73-5(Ethyl 2,3-dihydroxybenzoate)
- 2150-47-2(Methyl 2,4-dihydroxybenzoate)
- 4670-56-8(Methyl 4-Methylsalicylate)
- 22717-57-3(Methyl 2-hydroxy-5-methylbenzoate)
- 23287-26-5(Methyl 2-hydroxy-3-methylbenzoate)
- 41489-76-3(Methyl 5-Formyl-2-hydroxybenzoate)
- 2150-45-0(Methyl 2,6-dihydroxybenzoate)
- 8001-88-5(Birch Oil)
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