Sinapic acid - matrix substance for MALDI-MS , CAS No.530-59-6

Name: Sinapic acid - matrix substance for MALDI-MS , CAS No.530-59-6
SKU: S130836
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CAS: 530-59-6 Cat. No.: S130836 Summenformel: C₁₁H₁₂O₅ Molekulargewicht: 224.21 Beilstein Registry Number: 2699118 EG-Nummer: 208-487-3 PubChem CID: 637775

64 Citations COA

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GRADE & PURITY matrix substance for MALDI-MS

Synonyms

Storage

Room temperature

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Übersicht Specifications Namen und Kennungen Documentation Advanced Data Taxonomic Classification 3D-Struktur Zugehörige Ziele (menschlich) Zugehörige Ziele (nicht menschlich) Wirkungsmechanismen Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm) Chemische und physikalische Eigenschaften FAQs und Artikel Citations of This Product Lösungsrechner Bewertungen

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Why this grade

matrix substance for MALDI-MS for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Normal 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 64 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Übersicht

Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 85429.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database.

Specifications

Synonyme

Spezifikationen & Reinheit

matrix substance for MALDI-MS

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Pubchem Sid

504759636

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759636

Kanonisches Lächeln

COC1=CC(=CC(=C1O)OC)C=CC(=O)O

IUPAC Name

(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

InChIKey

PCMORTLOPMLEFB-ONEGZZNKSA-N

INCHI

1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

Isomere SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O

WGK Deutschland

PubChem CID

637775

Molekulargewicht

224.21

Beilstein

2699118

Reaxy-Rn

2130006

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.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Klasse Cinnamic acids and derivatives
    - Subclass Hydroxycinnamic acids and derivatives

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Klasse	Cinnamic acids and derivatives
Subclass	Hydroxycinnamic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Hydroxycinnamic acids
Alternative Parents	Coumaric acids and derivatives Cinnamic acids Methoxyphenols Dimethoxybenzenes Styrenes Phenoxy compounds Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Cinnamic acid - Coumaric acid or derivatives - Hydroxycinnamic acid - M-dimethoxybenzene - Dimethoxybenzene - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Beschreibung	This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
External Descriptors	Sinapate derivatives
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

Zugehörige Ziele (menschlich)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

PLA2G7 Tchem LDL-associated phospholipase A2 (1338 Activities)

Discover Target: PLA2G7

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

SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

Discover Target: SMPD1

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

A549 (127892 Activities)

Lot Number	Certificate Type	Datum	Artikel
A2217013	Certificate of Analysis	Aug 20, 2025	S130836
A2217030	Certificate of Analysis	Aug 20, 2025	S130836
C2013154	Certificate of Analysis	Jan 22, 2024	S130836

Löslichkeit	H2O: slightly soluble ; methanol: water: soluble; polar organic solvents: soluble
Schmelzpunkt (°C)	202°C
Molekulargewicht	224.210 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	224.068 Da
Monoisotopic Mass	224.068 Da
Topological Polar Surface Area	76.000 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	249.000
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

Sinapic acid - matrix substance for MALDI-MS , CAS No.530-59-6

Storage & shipping

Quality documents

Literature proof

Übersicht

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

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