2-Phenylethyl (E)-Cinnamate - ≥99%(GC) , CAS No.63238-64-2

CAS: 63238-64-2 Cat. No.: P404869 분자식: C₁₇H₁₆O₂ 분자량: 252.31

GRADE & PURITY ≥99%(GC)

Synonyms

2-Phenylethyl (E)-cinnamate | Cinnamic Acid Phenethyl Ester | NSC87078 | 4-flurophenol | B-PHENYLETHYL CINNAMATE | DTXCID9027605 | trans-3-phenyl-acrylic acid phenethyl ester | 1,3-BISFLUOROBENZENE | .beta.-Phenylethyl cinnamate | .beta.-Phenethyl cinnama

Storage

Room temperature

Specifications

동의어

2-Phenylethyl (E)-cinnamate | Cinnamic Acid Phenethyl Ester | NSC87078 | 4-flurophenol | B-PHENYLETHYL CINNAMATE | DTXCID9027605 | trans-3-phenyl-acrylic acid phenethyl ester | 1,3-BISFLUOROBENZENE | .beta.-Phenylethyl cinnamate | .beta.-Phenethyl cinnama

사양 및 순도

≥99%(GC)

보관 조건

Room temperature

순수함

≥99%(GC)

이름과 식별자

• 정식 스마일: C1=CC=C(C=C1)CCOC(=O)C=CC2=CC=CC=C2
• IUPAC Name: 2-phenylethyl (E)-3-phenylprop-2-enoate
• InChIKey: MJQVZIANGRDJBT-VAWYXSNFSA-N
• INCHI: 1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+
• 이성체 SMILES: C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC=CC=C2
• RTECS: GE0405000
• 분자량: 252.31
• Reaxy-Rn: 1879239
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1879239&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Styrenes Fatty acid 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 - Benzenoid - Fatty acyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• 설명: 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: 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

관련 대상(인간)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AKR1B1 Tclin Aldose reductase (1404 Activities)

Discover Target: AKR1B1

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APP Tclin Amyloid-beta A4 protein (8510 Activities)

Discover Target: APP

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AKR1B10 Tchem Aldo-keto reductase family 1 member B10 (300 Activities)

Discover Target: AKR1B10

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관련 대상(비인간)

Ttr Transthyretin (14 Activities)

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Artemia salina (1320 Activities)

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Spodoptera littoralis (798 Activities)

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B16-F10 (4610 Activities)

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Lipe Hormone-sensitive lipase (209 Activities)

Discover Target: Lipe

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BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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Athelia rolfsii (768 Activities)

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Cladosporium herbarum (157 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in Methanol
• 녹는점(°C): 57 °C
• 분자량: 252.310 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 252.115 Da
• Monoisotopic Mass: 252.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 284.000
• 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

자주 묻는 질문

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 63238-64-2, the molecular formula is C17H16O2, and the molecular weight is 252.31 g/mol. InChIKey MJQVZIANGRDJBT-VAWYXSNFSA-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.