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3-Chloro-3-methylbutanone - ≥95% , CAS No.5950-19-6

3-Chloro-3-methylbutanone - ≥95% , CAS No.5950-19-6

CAS: 5950-19-6 Cat. No.: C695801 Molecular Weight: 120.58 EC Number: 684-779-8 PubChem CID: 138631

COA

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3-Chloro-3-methylbutanone - ≥95% CAS No(5950-19-6) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥95%

Synonyms

3-Chloro-3-methylbutan-2-one

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at -20°C,Argon charged,Desiccated Ships Ice chest + Ice pads 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

Synonyms

3-Chloro-3-methylbutan-2-one

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Product Properties

ALogP	1.2

Names and Identifiers

Canonical Smiles	CC(=O)C(C)(C)Cl
IUPAC Name	3-chloro-3-methylbutan-2-one
InChIKey	FTJRNNIDCLELRD-UHFFFAOYSA-N
INCHI	1S/C5H9ClO/c1-4(7)5(2,3)6/h1-3H3
Isomeric SMILES	CC(=O)C(C)(C)Cl
PubChem CID	138631
Molecular Weight	120.58

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 Carbonyl compounds
      - Level5 Ketones
        Level6 Alpha-haloketones
        Level7 Alpha-chloroketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Alpha-haloketones
Direct Parent	Alpha-chloroketones
Alternative Parents	Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha-chloroketone - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O 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 Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	120.580 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	120.034 Da
Monoisotopic Mass	120.034 Da
Topological Polar Surface Area	17.100 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	86.100
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

Solution Calculators

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Reviews

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