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(E)-3-(3，4，5-Trihydroxyphenyl)acrylic acid - ≥95%, high purity , CAS No.6093-59-0
Basic Description
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Cinnamic acids and derivatives
Subclass
Hydroxycinnamic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Hydroxycinnamic acids
Alternative Parents
Coumaric acids and derivatives Cinnamic acids Pyrogallols and derivatives Styrenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Polyols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Cinnamic acid - Coumaric acid or derivatives - Hydroxycinnamic acid - Benzenetriol - Pyrogallol derivative - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Polyol - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
External Descriptors
Not available
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.
Names and Identifiers
IUPAC Name
(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
INCHI
InChI=1S/C9H8O5/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,10-11,14H,(H,12,13)/b2-1+
InChIKey
ACEAELOMUCBPJP-OWOJBTEDSA-N
Smiles
C1=C(C=C(C(=C1O)O)O)C=CC(=O)O
Isomeric SMILES
C1=C(C=C(C(=C1O)O)O)/C=C/C(=O)O
Alternate CAS
6093-59-0,709007-50-1
PubChem CID
5382849
NSC Number
153688
MeSH Entry Terms
3,4,5-trihydroxycinnamic acid
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
196.160 g/mol
XLogP3
0.800
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
196.037 Da
Monoisotopic Mass
196.037 Da
Topological Polar Surface Area
98.000 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
225.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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