2-Isobutyrylcyclohexanone - CAS 39207-65-3

Name: 2-Isobutyrylcyclohexanone
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB023884
Product Name:	2-Isobutyrylcyclohexanone
CAS:	39207-65-3
Synonyms:	2-(2-methylpropanoyl)cyclohexan-1-one

Technical Data

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Computed Properties

IUPAC Name:	2-(2-methylpropanoyl)cyclohexan-1-one
Description:	2-Isobutyrylcyclohexanone can be used as antitumor agents.
Molecular Weight:	168.23
Molecular Formula:	C10H16O2
Canonical SMILES:	CC(C)C(=O)C1CCCCC1=O
InChI:	InChI=1S/C10H16O2/c1-7(2)10(12)8-5-3-4-6-9(8)11/h7-8H,3-6H2,1-2H3
InChI Key:	PFOYYSGBGILOQZ-UHFFFAOYSA-N
Purity:	97+ %
Density:	1.0076 g/cm³
Appearance:	Colorless to yellow liquid
MDL:	MFCD00466185
LogP:	1.97080

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea
[70912-52-6]C10H13NO4
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CZ-34625-U1	Purine nucleoside phosphorylase inhibitors for the treatment of T-cell acute lymphoblastic leukemia and lymphomas	20201026
CN-111763170-A	Preparation method of flumatinib intermediate	20200710
CN-111592490-A	Preparation method of key intermediate of roxasistat	20200702
WO-2021173523-A1	Hot melt extruded solid dispersions containing a bcl2 inhibitor	20200224
WO-2021083438-A1	Inhibitors of purine nucleoside phosphorylase - synthesis and use thereof for treatment of t-cell acute lymphoblastic leukemia and lymphoma	20191030

Complexity:	194
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.115029749
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	168.115029749
Rotatable Bond Count:	2
Topological Polar Surface Area:	34.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9