cycloheptanone
suberone
 
Notes:
None found
  • Penta International
    • Penta International Corporation
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      Product(s):
      C0466 Cycloheptanone >98.0%(GC)
       
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CAS Number: 502-42-1Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 207-937-6
FDA UNII: QH80295937
Nikkaji Web: J6.199I
Beilstein Number: 969823
MDL: MFCD00004159
XlogP3-AA: 1.40 (est)
Molecular Weight: 112.17184000
Formula: C7 H12 O
NMR Predictor: Predict (works with chrome or firefox)
Category: information only not used for fragrances or flavors
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
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Google Patents: Search
US Patents: Search
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NCBI: Search
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Physical Properties:
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.95200 to 0.95500 @  20.00 °C.
Pounds per Gallon - (est).: 7.931 to  7.956
Refractive Index: 1.46000 to 1.46300 @  20.00 °C.
Boiling Point: 178.50 °C. @ 760.00 mm Hg
Flash Point: 132.00 °F. TCC ( 55.56 °C. )
Soluble in:
 water, 4450 mg/L @ 25 °C (est)
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Organoleptic Properties:
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
EMD Millipore
For experimental / research use only.
Cycloheptanone
Penta International
CYCLOHEPTANONE
Santa Cruz Biotechnology
For experimental / research use only.
Cycloheptanone
Sigma-Aldrich: Aldrich
For experimental / research use only.
Cycloheptanone 99%
TCI AMERICA
For experimental / research use only.
Cycloheptanone >98.0%(GC)
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Safety Information:
Preferred SDS: View
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
intraperitoneal-mouse LDLo  750 mg/kg
BEHAVIORAL: EXCITEMENT BEHAVIORAL: COMA CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 254, Pg. 2245, 1962.

Dermal Toxicity:
subcutaneous-mouse LDLo 930 mg/kg
AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 50, Pg. 199, 1903.

Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: information only not used for fragrances or flavors
Recommendation for cycloheptanone usage levels up to:
 not for fragrance use.
 
Recommendation for cycloheptanone flavor usage levels up to:
 not for flavor use.
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Safety References:
EPI System: View
AIDS Citations: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA Substance Registry Services (TSCA): 502-42-1
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 10400
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 cycloheptanone
Chemidplus: 0000502421
RTECS: GU3325000 for cas# 502-42-1
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References:
 cycloheptanone
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 502-42-1
Pubchem (cid): 10400
Pubchem (sid): 134978589
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Other Information:
(IUPAC): Atomic Weights of the Elements 2011 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
CHEMBL: View
HMDB (The Human Metabolome Database): Search
Export Tariff Code: 2914.29.5000
ChemSpider: View
Wikipedia: View
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Potential Blenders and core components note
 
None Found
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
1-oxocycloheptane
ketoheptamethylene
 suberone
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Articles:
PubMed: Tris(1,2-diphenylethylenediamine)cobalt(III) Complexes: Chiral Hydrogen Bond Donor Catalysts for Enantioselective α-Aminations of 1,3-Dicarbonyl Compounds.
PubMed: Molecular Structure and Photoinduced Intramolecular Hydrogen Bonding in 2-Pyrrolylmethylidene Cycloalkanones.
PubMed: Synergistic Catalysis: Metal/Proton-Catalyzed Cyclization of Alkynones Toward Bicyclo[3.n.1]alkanones.
PubMed: Synthesis by ring-closing alkyne metathesis with selective hydrogenation, and olfactory comparison of (7E)- and (7Z)-cyclohexadec-7-enone (Aurelione(®) ).
PubMed: Method transfer from high-pressure liquid chromatography to ultra-high-pressure liquid chromatography. I. A thermodynamic perspective.
PubMed: Effect of hydration on the kinetics of proton-bound dimer formation: experimental and theoretical study.
PubMed: (2E,7E)-2,7-Bis[(thio-phen-2-yl)methyl-idene]cyclo-hepta-none.
PubMed: Synthesis of dibenzocyclohepten-5-ones by electrophilic iodocyclization of 1-([1,1'-biphenyl]-2-yl)alkynones.
PubMed: Fast estimation of adsorption isotherm parameters in gradient elution preparative liquid chromatography II: the competitive case.
PubMed: Chiral picolylamines for Michael and aldol reactions: probing substrate boundaries.
PubMed: 1,2,4,5-Tetrakis(phenylsulfonyl)benzene: a novel quadruped host with D2 symmetry having ordered sulfolane and cycloheptanone guests.
PubMed: Effect of alicyclic ring size on the photophysical and photochemical properties of bis(arylidene)cycloalkanone compounds.
PubMed: Total synthesis of ent-calystegine B4 via nitro-Michael/aldol reaction.
PubMed: An automated microscale platform for evaluation and optimization of oxidative bioconversion processes.
PubMed: Reactions of OH radicals with C6-C10 cycloalkanes in the presence of NO: isomerization of C7-C10 cycloalkoxy radicals.
PubMed: Structure elucidation of two new unusual monoterpene glycosides from Euphorbia decipiens, by 1D and 2D NMR experiments.
PubMed: Optimization of startup and shutdown operation of simulated moving bed chromatographic processes.
PubMed: An approach toward homocalystegines and silyl-homocalystegines. acid-mediated migrations of acetates in seven-membered ring systems.
PubMed: Synthetic studies on schisandra nortriterpenoids. Stereocontrolled synthesis of enantiopure C-5-epi ABC ring systems of micrandilactone A and lancifodilactone G using RCM.
PubMed: Thermally induced dissolution/precipitation--a simple approach for the preparation of macroporous monoliths from linear aliphatic polyamides.
PubMed: Stereoselective construction of seven-membered rings with an all-carbon quaternary center by direct Tiffeneau-Demjanov-type ring expansion.
PubMed: Effect of cation absorption on ionization/dissociation of cycloketone molecules in a femtosecond laser field.
PubMed: Beyond the corey reaction: one-step diolefination of cyclic ketones.
PubMed: Organocatalytic regioselective Michael additions of cyclic enones via asymmetric phase transfer catalysis.
PubMed: 2-Phenylthio-3-bromopropene, a valuable synthon, easily prepared by a simple rearrangement.
PubMed: Studies of the condensation of sulfones with ketones and aldehydes.
PubMed: Factor Xa inhibitors (Berlex).
PubMed: Synthesis and fungicidal activity of novel 2-oxocycloalkylsulfonylureas.
PubMed: Regioselective samarium diiodide induced couplings of carbonyl compounds with 1,3-diphenylallene and alkoxyallenes: a new route to 4-hydroxy-1-enol ethers.
PubMed: Synthesis of curcumin analogues as potential antioxidant, cancer chemopreventive agents.
PubMed: The development of a facile tandem Wolff/Cope rearrangement for the synthesis of fused carbocyclic skeletons.
PubMed: 4-oxa-1-azabicyclo[3.2.0]heptan-7-one derivatives as anti-tumor agents.
PubMed: Microspheres based on inulin for the controlled release of serine protease inhibitors: preparation, characterization and in vitro release.
PubMed: The formation of bicyclo[n.2.0]alkan-1-ols from the reaction of the lithium enolates of simple ketones and phenyl vinyl sulfoxide.
PubMed: Homolytic 1,5-transfer of chiral organosilicon groups from an enoxy oxygen to an alkoxy oxygen--implications for mechanism.
PubMed: Enantioselective deprotonation of meso-cycloheptanone derivative: application to the synthesis of a potential intermediate for pseudomonic acid B.
PubMed: Synthesis and acetylcholinesterase/butyrylcholinesterase inhibition activity of 4-amino-2, 3-diaryl-5, 6, 7, 8-tetrahydrofuro(and thieno)[2, 3-b]-quinolines, and 4-amino-5, 6, 7, 8, 9-pentahydro-2, 3-diphenylcyclohepta[e]furo(and thieno)-[2, 3-b]pyridines.
PubMed: In vitro co-metabolism of ethanol and cyclic ketones.
PubMed: Stereoselective synthesis of cycloheptanone derivatives via an intermolecular [5 + 2] cycloaddition reaction.
PubMed: Highly efficient antibody-catalyzed deuteration of carbonyl compounds.
PubMed: A straightforward route to stereodefined functionalized cycloheptanols and cyclooctanols.
PubMed: Development of an high-performance liquid chromatographic simulated moving bed separation from an industrial perspective.
PubMed: Synthesis, characterization, and structure-activity relationships of amidine-substituted (bis)benzylidene-cycloketone olefin isomers as potent and selective factor Xa inhibitors.
PubMed: Conformational and quantitative structure-activity relationship study of cytotoxic 2-arylidenebenzocycloalkanones.
PubMed: Complexation of the tissue plasminogen activator protease with benzamidine-type inhibitors: interference by the kringle 2 module.
PubMed: Convulsant and anticonvulsant cyclopentanones and cyclohexanones.
PubMed: Synthetic inhibitors of bovine factor Xa and thrombin comparison of their anticoagulant efficiency.
PubMed: Gel ointment of verapamil for percutaneous absorption.
PubMed: Metabolic studies with the nonnutritive sweetener cycloheptylsulfamate.
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