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2,2,6-Trimethyl-4H-1,3-dioxin-4-one - 95%, high purity , CAS No.5394-63-8

COA

Grade & Purity:

≥95%

Cas Number: 5394-63-8
Molecular Weight: 142.15
Beilstein Registry Number: 2408
MDL number: MFCD00040468
PubChem CID: 79368

In stock

Item Number

T111122

Grouped product items
SKU	Size	Availability	Price
T111122-5ml	5ml	2	$9.90
T111122-25ml	25ml	2	$27.90
T111122-100ml	100ml	2	$77.90
T111122-500ml	500ml	1	$349.90

View related series

Carbonyl compound (2335) Halogen free heterocyclic block (1207)

Basic Description

Synonyms	2,2,6-Trimethyl-4H-1,3-dioxin-4-one \| 2,2,6-trimethyl-4H-1,3-dioxine-4-one \| 2,2,6-Trimethyl-1,3-dioxen-4-one \| 1H-Benzimidazol-2-amine, 5-(propylsulfonyl)- \| EINECS 226-403-3 \| NSC-2391 \| ?2,2,6-trimethyl-4H-1,3-dioxin-4-one \| SY011109 \| BCP28867 \| MFCD0
Specifications & Purity	≥95%
Storage Temp	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.
Product Description	Usually used in the synthesis of acetylketene by flash pyrolysis.

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	Vinylogous esters Enoate esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Ketal - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic 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

Names and Identifiers

IUPAC Name	2,2,6-trimethyl-1,3-dioxin-4-one
INCHI	InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3
InChIKey	XFRBXZCBOYNMJP-UHFFFAOYSA-N
Smiles	CC1=CC(=O)OC(O1)(C)C
Isomeric SMILES	CC1=CC(=O)OC(O1)(C)C
WGK Germany	1
PubChem CID	79368
UN Number	1993
Molecular Weight	142.15
Beilstein	2408
Reaxy-Rn	2408

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

9 results found

Lot Number	Certificate Type	Date	Item
L1910139	Certificate of Analysis	Oct 19, 2023	T111122
E23171003	Certificate of Analysis	Apr 20, 2023	T111122
E2317550	Certificate of Analysis	Apr 20, 2023	T111122
E2317520	Certificate of Analysis	Apr 20, 2023	T111122
E2317542	Certificate of Analysis	Apr 20, 2023	T111122
K1826143	Certificate of Analysis	Sep 16, 2022	T111122
E2211003	Certificate of Analysis	Jan 18, 2022	T111122
E2211007	Certificate of Analysis	Jan 18, 2022	T111122
E2211008	Certificate of Analysis	Jan 18, 2022	T111122

Chemical and Physical Properties

Solubility	Soluble in Chloroform, Methanol. Not miscible in water.
Refractive Index	1.46
Flash Point(°F)	57.2 °F
Flash Point(°C)	14 °C
Boil Point(°C)	65-67°C
Melt Point(°C)	12-13°C
Molecular Weight	142.150 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	142.063 Da
Monoisotopic Mass	142.063 Da
Topological Polar Surface Area	35.500 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	191.000
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

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