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

CAS: 10538-51-9 Cat. No.: D101931 Formula: (CH₃O)₂C₆H₃CH=CHCO₂H Peso molecolare: 208.21 Beilstein Registry Number: 10435 Numero EC: 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

Panoramica

Product Describtion:

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

Specifications

Sinonimi

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

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥99%

Nomi e identificatori

Pubchem Sid

488191170

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191170

Sorrisi canonici

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+

Isomeri SMILES

COC1=CC(=C(C=C1)OC)/C=C/C(=O)O

WGK Germania

3

Peso molecolare

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
    • Classe Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 148-150°C
• Peso molecolare: 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

Domande frequenti

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 10538-51-9, the molecular formula is C11H12O4, and the molecular weight is 208.21 g/mol. InChIKey JPQWWJZORKTMIZ-ZZXKWVIFSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.