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3,4,5-Trimethoxybenzoic acid

CAT: 0926-FT28525-01Size: 1000 gDry Ice: NoHazardous: No
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CAT#:0926-FT28525-01Size:1000 g
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CAS Number
118-41-2
Synonyms
Eudesmic acid; Gallic acid trimethyl ether; NSC 2525
MDL Number
MFCD00002501
Smiles
COC1=CC (=CC (=C1OC) OC) C (=O) O
Molecular Formula
C10H12O5
Molecular Weight
212.2 g/mol
Controlled
No

Chemical Information

3,4,5-Trimethoxybenzoic Acid

3,4,5-trimethoxybenzoic acid is a benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. It has a role as a plant metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a member of benzoic acids and a member of methoxybenzenes. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4,5-trimethoxybenzoate.

CAS Number118-41-2
PubChem CID8357
IUPAC Name3,4,5-trimethoxybenzoic acid
Molecular FormulaC10H12O5
Molecular Weight212.20
XLogP1.4
Topological Polar Surface Area65
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity204
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)O
InChI
InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
InChIKey
SJSOFNCYXJUNBT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4,5-Trimethoxybenzoic Acid
CAS: 118-41-2
CID: 8357
Formula: C10H12O5
MW: 212.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight212.20
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass212.06847348
Monoisotopic Mass212.06847348
Topological Polar Surface Area65 Ų
Heavy Atom Count15
Formal Charge0
Complexity204
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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