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Chemikalien & Biochemikalien
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Halogenierte Heterocyclen
Ethyl 8-(4-iodophenyl)-8-oxooctanoate , CAS No.898777-48-5

Ethyl 8-(4-iodophenyl)-8-oxooctanoate , CAS No.898777-48-5

Name: Ethyl 8-(4-iodophenyl)-8-oxooctanoate , CAS No.898777-48-5
SKU: E975075
Availability: InStock

CAS: 898777-48-5 Cat. No.: E975075 Summenformel: C₁₆H₂₁IO₃ Molekulargewicht: 388.25 PubChem CID: 24727502

COA

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Storage

Room temperature

Specifications Namen und Kennungen Documentation Advanced Data Taxonomic Classification 3D-Struktur Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm) Chemische und physikalische Eigenschaften Lösungsrechner Bewertungen

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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)CCCCCCC(=O)C1=CC=C(C=C1)I

IUPAC Name

ethyl 8-(4-iodophenyl)-8-oxooctanoate

InChIKey

GRUYCNBQSWFYHT-UHFFFAOYSA-N

INCHI

1S/C16H21IO3/c1-2-20-16(19)8-6-4-3-5-7-15(18)13-9-11-14(17)12-10-13/h9-12H,2-8H2,1H3

Isomere SMILES

CCOC(=O)CCCCCCC(=O)C1=CC=C(C=C1)I

PubChem CID

24727502

Molekulargewicht

388.25

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Klasse Organooxygen compounds
    - Subclass Carbonyl compounds
      - Ebene5 Ketones
        Ebene6 Aryl ketones
        Ebene7 Phenylketones
        Ebene8 Alkyl-phenylketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Klasse	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Butyrophenones Benzoyl derivatives Aryl alkyl ketones Iodobenzenes Fatty acid esters Aryl iodides Carboxylic acid esters Monocarboxylic acids and derivatives Organoiodides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Iodobenzene - Halobenzene - Fatty acid ester - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl iodide - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoiodide - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Beschreibung	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
External Descriptors	Not available
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

3D-Struktur

Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemische und physikalische Eigenschaften

Molekulargewicht	388.240 g/mol
XLogP3	4.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	10
Exact Mass	388.054 Da
Monoisotopic Mass	388.054 Da
Topological Polar Surface Area	43.400 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	296.000
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

Lösungsrechner

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