2,5-Dimethoxycinnamic acid, predominantly trans - ≥99% , CAS No.10538-51-9

CAS: 10538-51-9 Cat. No.: D101931 Molecular Weight: 208.21 Beilstein Registry Number: 10435 EC Number: 234-114-9

GRADE & PURITY ≥99%

Synonyms

AMY3766 | 2,5-Dimethoxycinnamic acid, predominantly trans | BRD-K27830747-001-01-0 | 2-Propenoic acid, 3-(2,5-dimethoxyphenyl)-, (2E)- | W-108789 | 3-(1,4-dimethoxybenzen-2-yl)prop-2E-enoic acid | InChI=1/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3

Storage

Room temperature

Shipped In

Normal

Overview

Product Describtion:

2,5-Dimethoxycinnamic acid forms 1:1 molecular complex with 3,5-dinitrocinnamic acid.

Specifications

Synonyms

AMY3766 | 2, 5-Dimethoxycinnamic acid, predominantly trans | BRD-K27830747-001-01-0 | 2-Propenoic acid, 3-(2, 5-dimethoxyphenyl)-, (2E)- | W-108789 | 3-(1, 4-dimethoxybenzen-2-yl)prop-2E-enoic acid | InChI=1/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488191170
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191170
• Canonical Smiles: COC1=CC(=C(C=C1)OC)C=CC(=O)O
• IUPAC Name: (E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
• InChIKey: JPQWWJZORKTMIZ-ZZXKWVIFSA-N
• INCHI: 1S/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-3+
• Isomeric SMILES: COC1=CC(=C(C=C1)OC)/C=C/C(=O)O
• WGK Germany: 3
• Molecular Weight: 208.21
• Beilstein: 10435
• Reaxy-Rn: 1572410
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1572410&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acids Dimethoxybenzenes Styrenes Phenoxy compounds Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Coumaric acid or derivatives - P-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 148-150°C
• Molecular Weight: 208.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 208.074 Da
• Monoisotopic Mass: 208.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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