2,2-Dimethyl-5-(3-thienyl)-1,3-dioxane-4,6-dione - ≥98%(HPLC) , CAS No.61857-83-8

CAS: 61857-83-8 Cat. No.: D155819 Molecular Weight: 226.25 Beilstein Registry Number: 19(5)10,344

1 Citations COA

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2,2-Dimethyl-5-(3-thienyl)-1,3-dioxane-4,6-dione - ≥98%(HPLC) CAS No(61857-83-8) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥98%(HPLC)

Synonyms

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Citations of This Product References Solution Calculators Reviews

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Why this grade

≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at 2-8°C,Argon charged Ships Wet ice 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 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

Pubchem Sid	504758599
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504758599
Canonical Smiles	CC1(OC(=O)C(C(=O)O1)C2=CSC=C2)C
IUPAC Name	2,2-dimethyl-5-thiophen-3-yl-1,3-dioxane-4,6-dione
InChIKey	HAGWJJFKVFSZLP-UHFFFAOYSA-N
INCHI	1S/C10H10O4S/c1-10(2)13-8(11)7(9(12)14-10)6-3-4-15-5-6/h3-5,7H,1-2H3
Isomeric SMILES	CC1(OC(=O)C(C(=O)O1)C2=CSC=C2)C
Molecular Weight	226.25
Beilstein	19(5)10,344
Reaxy-Rn	1374859
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1374859&ln=

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 Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Ethers
      - Level5 Acetals
        Level6 Ketals

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ethers
Intermediate Tree Nodes	Acetals
Direct Parent	Ketals
Alternative Parents	Dicarboxylic acids and derivatives 1,3-dioxanes 1,3-dicarbonyl compounds Thiophenes Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Ketal - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Meta-dioxane - Heteroaromatic compound - Thiophene - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
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 Structure

Associated Targets(Human)

ACHN (49357 Activities)

Lot Number	Certificate Type	Date	Item
B2309500	Certificate of Analysis	Oct 21, 2022	D155819
B2309552	Certificate of Analysis	Oct 21, 2022	D155819
B2309574	Certificate of Analysis	Oct 21, 2022	D155819
B2309724	Certificate of Analysis	Oct 21, 2022	D155819

Sensitivity	Air sensitive;heat sensitive
Melt Point(°C)	130°C(lit.)
Molecular Weight	226.250 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	226.03 Da
Monoisotopic Mass	226.03 Da
Topological Polar Surface Area	80.800 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	280.000
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