4-プロポキシ桂皮酸 - ≥95% , CAS No.69033-81-4

CAS: 69033-81-4 Cat. No.: P124316 分子式: C₁₂H₁₄O₃ 分子量: 206.24 Beilstein Registry Number: 2720342 EC番号: 691-522-3

GRADE & PURITY ≥95%

Synonyms

(E)-4-Propoxycinnamic Acid | (2E)-3-(4-Propoxyphenyl)acrylic acid | (E)-3-(4-Propoxyphenyl)acrylic acid | EN300-832958 | JS-040C | AKOS000266361 | AKOS025310073 | J-501929 | 2-Propenoic acid, 3-(4-propoxyphenyl)-, (2E)- | BBL020288 | SCHEMBL417823 | 3-(4-

Storage

Room temperature

Shipped In

ノーマル

Specifications

同義語

(E)-4-Propoxycinnamic Acid | (2E)-3-(4-Propoxyphenyl)acrylic acid | (E)-3-(4-Propoxyphenyl)acrylic acid | EN300-832958 | JS-040C | AKOS000266361 | AKOS025310073 | J-501929 | 2-Propenoic acid, 3-(4-propoxyphenyl)-, (2E)- | BBL020288 | SCHEMBL417823 | 3-(4-

仕様と純度

≥95%

保管条件

Room temperature

入荷

ノーマル

純度

≥95%

名前と識別子

パブケム・シド

488195641

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488195641

カノニカル・スマイル

CCCOC1=CC=C(C=C1)C=CC(=O)O

IUPAC Name

(E)-3-(4-propoxyphenyl)prop-2-enoic acid

InChIKey

WTYNDSOJMSGRQV-VMPITWQZSA-N

INCHI

1S/C12H14O3/c1-2-9-15-11-6-3-10(4-7-11)5-8-12(13)14/h3-8H,2,9H2,1H3,(H,13,14)/b8-5+

異性体SMILES

CCCOC1=CC=C(C=C1)/C=C/C(=O)O

分子量

206.24

Beilstein

2720342

Reaxy-Rn

2720342

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2720342&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Styrenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Phenoxy compound - Styrene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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

化学的性質と物理的性質

• 融点（°C）: 169°C
• 分子量: 206.240 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 206.094 Da
• Monoisotopic Mass: 206.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 215.000
• 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