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3,3-dimethyloxan-4-one - 97%, high purity , CAS No.625099-31-2

COA

Grade & Purity:

≥97%

Cas Number: 625099-31-2
Molecular Weight: 128.169
PubChem CID: 23533542

In stock

Item Number

D176975

Grouped product items
SKU	Size	Availability	Price	Qty
D176975-500mg	500mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,013.90

Basic Description

Synonyms	3,3-Dimethyldihydro-2H-pyran-4(3H)-one \| 625099-31-2 \| 3,3-Dimethyloxan-4-one \| 3,3-dimethyltetrahydropyran-4-one \| 4H-Pyran-4-one, tetrahydro-3,3-dimethyl- \| SCHEMBL4172790 \| AMY6085 \| DTXSID40634787 \| BNTLPZXIKVNRMC-UHFFFAOYSA-N \| MFCD20484202 \| AKOS016011536 \| SB18551 \| AS-51
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Oxanes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Oxanes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Oxanes
Alternative Parents	Cyclic ketones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Oxane - Cyclic ketone - Ketone - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
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	3,3-dimethyloxan-4-one
INCHI	InChI=1S/C7H12O2/c1-7(2)5-9-4-3-6(7)8/h3-5H2,1-2H3
InChIKey	BNTLPZXIKVNRMC-UHFFFAOYSA-N
Smiles	CC1(COCCC1=O)C
Isomeric SMILES	CC1(COCCC1=O)C
Molecular Weight	128.169
Reaxy-Rn	1561753
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1561753&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	128.169 g/mol
XLogP3	0.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	128.084 Da
Monoisotopic Mass	128.084 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	127.000
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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