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2,6-Dimethylcyclohexanone, mixture of isomers

2,6-Dimethylcyclohexanone, mixture of isomers - CAS 2816-57-1

Catalog:	BB019781
Product Name:	2,6-Dimethylcyclohexanone, mixture of isomers
CAS:	2816-57-1
Synonyms:	2,6-dimethylcyclohexan-1-one

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Computed Properties

IUPAC Name:	2,6-dimethylcyclohexan-1-one
Description:	2,6-Dimethylcyclohexanone, mixture of isomers (CAS# 2816-57-1) is used as a reagent in the preparation of N-heterocycles via photochemical rearrangement of chloroactams.
Molecular Weight:	126.20
Molecular Formula:	C8H14O
Canonical SMILES:	CC1CCCC(C1=O)C
InChI:	InChI=1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3
InChI Key:	AILVYPLQKCQNJC-UHFFFAOYSA-N
Boiling Point:	174-176 °C
Density:	0.92 g/cm³
MDL:	MFCD00001637
LogP:	2.01160

Publication Number	Title	Priority Date
CN-112569410-A	Lubricating mucilage for enteroscope detection	20201228
CN-112079742-A	Method for preparing lidocaine through continuous reaction	20200904
JP-6857296-B1	Near-infrared absorbing pigment and near-infrared absorbing composition	20200410
WO-2021199940-A1	Manufacturing method for resist composition and pattern forming method	20200331
WO-2021182182-A1	Treatment liquid and pattern forming method	20200312

PMID	Publication Date	Title	Journal
22169867	20111106	Scalable enantioselective total synthesis of taxanes	Nature chemistry
16841901	20060715	Multiplexed rectilinear ion trap mass spectrometer for high-throughput analysis	Analytical chemistry
16408967	20060120	Synthesis of diazeniumdiolates from the reactions of nitric oxide with enolates	The Journal of organic chemistry

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	106
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.104465066
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	126.104465066
Rotatable Bond Count:	0
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1