Ethyl 3-Phenylpropionate - ≥98% , CAS No.2021-28-5

CAS: 2021-28-5 Cat. No.: E107514 分子式: C₁₁H₁₄O₂ 分子量: 178.23 Beilstein Registry Number: 1910432 EC番号: 217-966-6

GRADE & PURITY ≥98%

Synonyms

Ethyl hydrocinnamate, 99% | NSC126040 | NSC-126040 | Ethyl 3-phenylpropanoate | NCGC00256223-01 | 3-phenylpropanoic acid ethyl ester | 3-phenyl-propanoic acid ethyl ester | 58E9Z9V64D | Benzenepropanoic acid, ethyl ester | Hydrocinnamic acid, ethyl ester

Storage

Room temperature

Shipped In

Normal

概要

Ethyl 3-phenylpropionate is a volatile flavor compound that is reported to occur in muskmelon and red fermented soybean curds.

Specifications

同義語

Ethyl hydrocinnamate, 99% | NSC126040 | NSC-126040 | Ethyl 3-phenylpropanoate | NCGC00256223-01 | 3-phenylpropanoic acid ethyl ester | 3-phenyl-propanoic acid ethyl ester | 58E9Z9V64D | Benzenepropanoic acid, ethyl ester | Hydrocinnamic acid, ethyl ester

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 488182217
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488182217
• カノニカル・スマイル: CCOC(=O)CCC1=CC=CC=C1
• IUPAC Name: ethyl 3-phenylpropanoate
• InChIKey: JAGZUIGGHGTFHO-UHFFFAOYSA-N
• INCHI: 1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• 異性体SMILES: CCOC(=O)CCC1=CC=CC=C1
• WGKドイツ: 3
• 分子量: 178.23
• Beilstein: 1910432
• Reaxy-Rn: 1910432
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1910432&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Benzene and substituted derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Miscible with oils and ethanol. Immiscible with water.
• 屈折率: 1.494
• 引火点（°F）: 226.4 °F
• 引火点（°C）: 108 °C
• 沸点（°C）: 247-248°C
• 分子量: 178.230 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 148.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

1. Nian Cao, Yubo Yang, Xiaoling Xiong, Bohan Zhang, Ping Xiang, Fan Yang.  (2026)  Dynamic sensory mapping: how sip volume shapes sensory perception and drinking comfort of Jiangxiangxing Baijiu.  INTERNATIONAL JOURNAL OF FOOD PROPERTIES,      [PMID:] [10.1080/10942912.2026.2618833]

よくある質問

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 2021-28-5, the molecular formula is C11H14O2, and the molecular weight is 178.23 g/mol. InChIKey JAGZUIGGHGTFHO-UHFFFAOYSA-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.