Cyclooctanone - CAS 502-49-8

Catalog:	BB026974
Product Name:	Cyclooctanone
CAS:	502-49-8
Synonyms:	cyclooctanone

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	cyclooctanone
Description:	Cyclooctanone (CAS# 502-49-8) is a aliphatic cycle that exhibited inhibitory activity towards aldosterone synthase, a promising therapeutic target for the treatment of cardiovascular diseases related to abnormally high aldosterone level.
Molecular Weight:	126.20
Molecular Formula:	C8H14O
Canonical SMILES:	C1CCCC(=O)CCC1
InChI:	InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2
InChI Key:	IIRFCWANHMSDCG-UHFFFAOYSA-N
Boiling Point:	195-197 °C
Melting Point:	39-44 °C
Purity:	95 %
Density:	0.958 g/cm³
Appearance:	Colorless - white solid
MDL:	MFCD00001754
LogP:	2.29980

Publication Number	Title	Priority Date
CN-113461504-A	Method for preparing macrocyclic alkanone from epoxide	20210813
JP-2021046434-A	A new method for producing a perfluoroalkylating agent using monohydroperfluoroalkane as a starting material, and a method for producing an aromatic perfluoroalkyl compound using them.	20201207
JP-2021054833-A	A new method for producing a perfluoroalkylating agent using monohydroperfluoroalkane as a starting material, and a method for producing an aromatic perfluoroalkyl compound using them.	20201207
JP-2021054834-A	A new method for producing a perfluoroalkylating agent using monohydroperfluoroalkane as a starting material, and a method for producing an aromatic perfluoroalkyl compound using them.	20201207
CN-112479925-A	Large naphthenone ammoximation method	20201130

PMID	Publication Date	Title	Journal
22394069	20120329	Phase transition from liquid to disordered solid phase of cyclooctanone studied with dielectric methods	The journal of physical chemistry. B
22045512	20120301	Synthesis and antimicrobial evaluation of some new cyclooctanones and cyclooctane-based heterocycles	Archiv der Pharmazie
22128790	20111222	Reactions of OH radicals with C6-C10 cycloalkanes in the presence of NO: isomerization of C7-C10 cycloalkoxy radicals	The journal of physical chemistry. A
21599005	20110629	Design and synthesis of highly reactive dienophiles for the tetrazine-trans-cyclooctene ligation	Journal of the American Chemical Society
21581385	20081122	(E)-2-(4-Fluoro-benzyl-idene)cyclo-octanone	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[87-88-7]
Chloranilic acid
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

GHS Hazard Statement:	H314 (14.58%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H315 (85.42%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (85.42%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	86.7
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
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9