Methyl trans-cinnamate - ≥98% , CAS No.1754-62-7

CAS: 1754-62-7 Cat. No.: M167947 Fórmula: C₁₀H₁₀O₂ Peso molecular: 162.19 Número CE: 642-005-6

GRADE & PURITY ≥98%

Synonyms

2-propenoic acid, 3-phenyl-, methyl ester, (2E)- | Methyl cinnamate (natural) | Methyl cinnamate, analytical reference material | Tox21_301384 | EINECS 203-093-8 | MFCD00008458 | trans-3-Phenylacrylic Acid Methyl Ester | Q-100258 | Tox21_304025 | LS-13765

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-propenoic acid, 3-phenyl-, methyl ester, (2E)- | Methyl cinnamate (natural) | Methyl cinnamate, analytical reference material | Tox21_301384 | EINECS 203-093-8 | MFCD00008458 | trans-3-Phenylacrylic Acid Methyl Ester | Q-100258 | Tox21_304025 | LS-13765

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488190843
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190843
• Sorrisos canónicos: COC(=O)C=CC1=CC=CC=C1
• IUPAC Name: methyl (E)-3-phenylprop-2-enoate
• InChIKey: CCRCUPLGCSFEDV-BQYQJAHWSA-N
• INCHI: 1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
• SMILES isoméricas: COC(=O)/C=C/C1=CC=CC=C1
• WGK Alemanha: 3
• Peso molecular: 162.19
• Reaxy-Rn: 774921
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774921&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Styrenes Fatty acid esters Methyl esters Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Styrene - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Methyl ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• External Descriptors: methyl ester - alkyl cinnamate

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

Alvos associados (não humanos)

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Mecanismos de ação

Propriedades químicas e físicas

• Ponto de inflamação (°F): >235.4 °F
• Ponto de inflamação (°C): >113 °C
• Ponto de ebulição (°C): 260-262°C
• Peso molecular: 162.180 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 162.068 Da
• Monoisotopic Mass: 162.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

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

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

The CAS Number is 1754-62-7, the molecular formula is C10H10O2, and the molecular weight is 162.19 g/mol. InChIKey CCRCUPLGCSFEDV-BQYQJAHWSA-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.