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

CAS: 2021-28-5 Cat. No.: E107514 분자식: C₁₁H₁₄O₂ 분자량: 178.23 Beilstein Registry Number: 1910432 EC 번호: 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

개요

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

Specifications

동의어

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

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

• Pubchem Sid: 488182217
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182217
• 정식 스마일: 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
• 이성체 SMILES: CCOC(=O)CCC1=CC=CC=C1
• WGK 독일: 3
• 분자량: 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
    • 분류 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Miscible with oils and ethanol. Immiscible with water.
• 굴절률: 1.494
• 발화점(°F): 226.4 °F
• 발화점(°C): 108 °C
• 끓는점(°C): 247-248°C
• 분자량: 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

참고 문헌

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]

자주 묻는 질문

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.