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5-(2-Methoxyphenyl)cyclohexane-1,3-dione

5-(2-Methoxyphenyl)cyclohexane-1,3-dione - CAS 55579-77-6

Name: 5-(2-Methoxyphenyl)cyclohexane-1,3-dione
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB029098
Product Name:	5-(2-Methoxyphenyl)cyclohexane-1,3-dione
CAS:	55579-77-6
Synonyms:	1,3-Cyclohexanedione, 5-(2-methoxyphenyl)-; 1,3-Cyclohexanedione, 5-(o-methoxyphenyl)-; 5-(2-Methoxyphenyl)-1,3-cyclohexanedione

Technical Data

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Patents

Computed Properties

IUPAC Name:	5-(2-methoxyphenyl)cyclohexane-1,3-dione
Molecular Weight:	218.25
Molecular Formula:	C13H14O3
Canonical SMILES:	COC1=CC=CC=C1C2CC(=O)CC(=O)C2
InChI:	InChI=1S/C13H14O3/c1-16-13-5-3-2-4-12(13)9-6-10(14)8-11(15)7-9/h2-5,9H,6-8H2,1H3
InChI Key:	KDFGJXOGEXWKQI-UHFFFAOYSA-N
Boiling Point:	380.0±42.0°C at 760 mmHg
Melting Point:	147-148°C
Purity:	≥95%
Density:	1.163±0.06 g/cm3
Storage:	Store at RT
MDL:	MFCD03844402
LogP:	2.10090

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Related Functional Groups

Oxygen Compounds

[5896-75-3]C20H25N3O3
(Z)-N-(4-Phenylpiperazin-1-yl)-1-(2,3,4-trimethoxyphenyl)methanimine
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[5333-45-9]C10H14O4
1,2,3,5-Tetramethoxybenzene
[1170836-25-5]C8H11N3O2
1-Cyclopentyl-5-nitro-1H-pyrazole
[5416-55-7]C10H20O5
2,2,6,6-Tetrakis(hydroxymethyl)cyclohexanol
[1011396-69-2]C12H17F2NO2
2,2-Difluoro-N-(4-methoxy-3-(methoxymethyl)benzyl)ethanamine

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P317, P330, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2013068592-A1	Inhibitors of cystathionine beta synthase to reduce the neurotoxic overproduction of endogenous hydrogen sulfide	20111110
US-2012264765-A1	Cyclohexane-1,3-Diones for Use in the Treatment of Amyotrophic Lateral Sclerosis	20091029
US-2014371313-A1	Cyclohexane-1,3-Diones for Use in the Treatment of Amyotrophic Lateral Sclerosis	20091029
US-2016039740-A1	Cyclohexane-1,3-Diones for Use in the Treatment of Amyotrophic Lateral Sclerosis	20091029
US-8722939-B2	Cyclohexane-1,3-diones for use in the treatment of amyotrophic lateral sclerosis	20091029

Complexity:	269
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	218.094294304
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	218.094294304
Rotatable Bond Count:	2
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3