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3,4,5-Trimethoxybenzoic acid - 10mM in DMSO, high purity , CAS No.118-41-2
Basic Description
Synonyms
3,4,5-TRIMETHOXYBENZOIC ACID | 118-41-2 | Eudesmic acid | Trimethylgallic acid | Gallic acid trimethyl ether | Tri-O-methylgallic acid | Benzoic acid, 3,4,5-trimethoxy- | Veratric acid, 5-methoxy- | 3,4,5-trimethoxy-benzoic acid | 5-methoxy-veratric acid | NSC 2525 | MFCD00002
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Hydroxybenzoic acid derivatives
Direct Parent
Gallic acid and derivatives
Alternative Parents
P-methoxybenzoic acids and derivatives M-methoxybenzoic acids and derivatives Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
External Descriptors
benzoic acids - methoxybenzene
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
3,4,5-trimethoxybenzoic acid
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
Smiles
COC1=CC(=CC(=C1OC)OC)C(=O)O
Isomeric SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)O
WGK Germany
1
PubChem CID
8357
Molecular Weight
212.2
Beilstein
884655
Reaxy-Rn
884655
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Boil Point(°C)
225-227°C
Melt Point(°C)
171-172°C
Molecular Weight
212.200 g/mol
XLogP3
1.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
212.068 Da
Monoisotopic Mass
212.068 Da
Topological Polar Surface Area
65.000 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
204.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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