2,6-Dimethyl-γ-pyrone - CAS 1004-36-0

Catalog:	BB000229
Product Name:	2,6-Dimethyl-γ-pyrone
CAS:	1004-36-0
Synonyms:	2,6-dimethylpyran-4-one

Technical Data

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Computed Properties

IUPAC Name:	2,6-dimethylpyran-4-one
Description:	2,6-Dimethyl-γ-pyrone (CAS# 1004-36-0) is a useful research chemical.
Molecular Weight:	124.14
Molecular Formula:	C7H8O2
Canonical SMILES:	CC1=CC(=O)C=C(O1)C
InChI:	InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3
InChI Key:	VSYFZULSKMFUJJ-UHFFFAOYSA-N
Boiling Point:	248-250 °C
Melting Point:	133-137 °C
Purity:	95 %
Density:	1.065 g/cm³
Appearance:	White to beige crystalline powder or crystals
Storage:	Store in a cool, dry place. Store in a tightly closed container.
MDL:	MFCD00006579
LogP:	1.25660

Publication Number	Title	Priority Date
KR-102283490-B1	Light-emitting material for organic electroluminescent device, organic electroluminescent device using same, and material for organic electroluminescent device	20210107
CN-112812088-A	Near-infrared luminescent triphenylamine derivative fluorescent molecule and preparation method and application thereof	20201231
CN-111961040-A	Carbazolyl-based organic diheterocyclic near-infrared fluorescent probe and preparation method and application thereof	20200903
CN-111689950-A	Organic diheterocyclic near-infrared fluorescent probe based on diphenylamino and preparation method and application thereof	20200724
WO-2021066958-A1	Inhibitor of btk and mutants thereof	20191005

PMID	Publication Date	Title	Journal
17011189	20061215	In silico identification and biochemical characterization of novel inhibitors of NQO1	Bioorganic & medicinal chemistry letters

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	179
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	124.052429494
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	124.052429494
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1