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Ethyl 3,4,5-trimethoxybenzoate

CAT: 0013-GTR19181868-01Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19181868-01Size:20 mg
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Description
Ethyl 3,4,5-trimethoxybenzoate is a benzoate ester compound isolated from Rauvolfia verticillata. It serves as a useful biochemical tool for research in phytochemistry and natural product studies, with applications in both in vitro bioactivity assays and metabolic investigations.
CAS Number
6178-44-5
Smiles
CCOC (=O) c1cc (OC) c (OC) c (OC) c1
Molecular Formula
C12H16O5
Molecular Weight
240.25
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ethyl 3,4,5-Trimethoxybenzoate

Ethyl 3,4,5-trimethoxybenzoate is a trihydroxybenzoic acid.

CAS Number6178-44-5
PubChem CID231162
IUPAC Nameethyl 3,4,5-trimethoxybenzoate
Molecular FormulaC12H16O5
Molecular Weight240.25
XLogP2.1
Topological Polar Surface Area54
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count17
Formal Charge0
Complexity229
SMILES
CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C12H16O5/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3/h6-7H,5H2,1-4H3
InChIKey
UEOFNBCUGJADBM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 3,4,5-Trimethoxybenzoate
CAS: 6178-44-5
CID: 231162
Formula: C12H16O5
MW: 240.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight240.25
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass240.09977361
Monoisotopic Mass240.09977361
Topological Polar Surface Area54 Ų
Heavy Atom Count17
Formal Charge0
Complexity229
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
FE71212-01Ethyl 3,4,5-trimethoxybenzoate
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AR-A01314-01Ethyl 2,4,5-trimethoxybenzoate
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sc-279087Ethyl 3-ethyl-5-methylisoxazole-4-carboxylate
OR1089054-01Ethyl 4-chloro-3-ethyl-5-methylbenzoate
OR3002Ethyl 3,4,5-trimethoxyphenylacetate
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