3,5-Dimethoxycinnamic acid ethyl ester - ≥97% , CAS No.29584-64-3

CAS: 29584-64-3 Cat. No.: D1007471 분자식: C₁₃H₁₆O₄ 분자량: 236.26 PubChem CID: 5799501

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

사양 및 순도

≥97%

보관 조건

Room temperature

순수함

≥97%

이름과 식별자

• 정식 스마일: CCOC(=O)C=CC1=CC(=CC(=C1)OC)OC
• IUPAC Name: ethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
• InChIKey: BYIUFYLSBXPKEU-AATRIKPKSA-N
• INCHI: 1S/C13H16O4/c1-4-17-13(14)6-5-10-7-11(15-2)9-12(8-10)16-3/h5-9H,4H2,1-3H3/b6-5+
• 이성체 SMILES: CCOC(=O)/C=C/C1=CC(=CC(=C1)OC)OC
• PubChem CID: 5799501
• 분자량: 236.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acid esters Dimethoxybenzenes Styrenes Phenoxy compounds Anisoles Fatty acid esters Alkyl aryl ethers Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Coumaric acid or derivatives - Cinnamic acid ester - Dimethoxybenzene - M-dimethoxybenzene - Anisole - Phenoxy compound - Phenol ether - Styrene - Methoxybenzene - Alkyl aryl ether - Fatty acid ester - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 236.260 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 236.105 Da
• Monoisotopic Mass: 236.105 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 250.000
• 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