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Cycloheptanone

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Name

Cycloheptanone

EINECS 207-937-6
CAS No. 502-42-1 Density 0.929 g/cm3
PSA 17.07000 LogP 1.90970
Solubility Insoluble in water Melting Point -21 °C
Formula C7H12O Boiling Point 180 °C at 760 mmHg
Molecular Weight 112.172 Flash Point 55.6 °C
Transport Information UN 1987 3/PG 3 Appearance clear colorless to yellow liquid
Safety 23-24/25-36-26 Risk Codes 10-36/37/38
Molecular Structure Molecular Structure of 502-42-1 (Cycloheptanone) Hazard Symbols IrritantXi
Synonyms

Ketocycloheptane;Ketoheptamethylene;NSC 9471;Suberon;Suberone;

Article Data 367

Cycloheptanone Synthetic route

502-41-0

cycloheptanol

502-42-1

cycloheptanone

Conditions
ConditionsYield
With ruthenium trichloride; iodobenzene; potassium peroxomonosulfate In water; acetonitrile at 20℃; for 0.8h;100%
With ruthenium trichloride; iodobenzene; potassium peroxymonosulfate In water; acetonitrile at 20℃; for 0.8h; Inert atmosphere;100%
With 5 wt% Pd nanoparticles loaded on phosphate anion exchanged [Mg6Al2(OH)16]CO3*xH2O; air at 50℃; under 760.051 Torr; for 6h; Reagent/catalyst; Irradiation;100%
36237-80-6

cycloheptanone semicarbazone

502-42-1

cycloheptanone

Conditions
ConditionsYield
With copper(II) sulfate In tetrahydrofuran; methanol; water for 3h; Heating;100%
77378-96-2

1-cycloheptylidenehydrazine

502-42-1

cycloheptanone

Conditions
ConditionsYield
With copper(II) sulfate In tetrahydrofuran; methanol; water for 2h; Heating;100%
With HOF* CH3CN In dichloromethane at 0℃; for 0.0166667h;
1121-66-0

2-Cyclohepten-1-one

502-42-1

cycloheptanone

Conditions
ConditionsYield
With hydrogen; palladium(II) complex of ferrocenylamine sulfide (3) In acetone under 4137.2 Torr; for 8h;95%
With hydrogen In ethanol at 20℃; under 760.051 Torr; for 1h; chemoselective reaction;94%
With hydrogen; palladium
2158-31-8

cycloheptanone oxime

502-42-1

cycloheptanone

Conditions
ConditionsYield
With Oxone; water; potassium hydrogencarbonate In acetone for 0.25h; Heating;95%
With Cu(NO3)2-SiO2 for 0.166667h; oxime cleavage; microwave irradiation;95%
With γ-picolinium chlorochromate; silica gel In dichloromethane at 20℃; for 4h;93%
25632-02-4

1,1-dimethoxycycloheptane

502-42-1

cycloheptanone

Conditions
ConditionsYield
With Methyltrichlorosilane; sodium iodide In acetonitrile for 0.5h; Ambient temperature;95%
1056246-49-1

2-bromocycloheptanone

502-42-1

cycloheptanone

Conditions
ConditionsYield
With hydrogen iodide for 0.0833333h; Ambient temperature;93%
With chloro-trimethyl-silane; sodium iodide In acetonitrile for 8h; Ambient temperature;88%
64-18-6

formic acid

3349-69-7

1-cycloheptylidene-2-phenylhydrazine

A

622-84-4

2-formyl-1-phenylhydrazine

B

502-42-1

cycloheptanone

Conditions
ConditionsYield
In ethanol for 5h; Heating;A 93%
B 87%
3349-69-7

1-cycloheptylidene-2-phenylhydrazine

A

622-84-4

2-formyl-1-phenylhydrazine

B

502-42-1

cycloheptanone

Conditions
ConditionsYield
With formic acid In ethanol for 5h; Heating;A 93%
B 87%
72170-88-8

Cycloheptanone SAMP-hydrazone

502-42-1

cycloheptanone

Conditions
ConditionsYield
With selenium(IV) oxide; dihydrogen peroxide In methanol; water at 20℃; pH=7; aq. phosphate buffer;93%

Cycloheptanone Chemical Properties

Molecular Formula: C7H12O
Molecular Weight: 112.17
EINECS: 207-937-6
Melting point: -21 °C
Boiling Point: 180 °C at 760 mmHg 
Flash Point: 55.6 °C 
Index of Refraction: 1.449 
Molar Refractivity: 32.41 cm
Molar Volume: 120.6 cm
Surface Tension: 31.5 dyne/cm 
Density: 0.929 g/cm
Enthalpy of Vaporization: 41.63 kJ/mol 
Vapour Pressure: 0.915 mmHg at 25°C 
Storage temp.: Flammables area
Water Solubility: Insoluble in water
Appearance: Clear colorless to yellow liquid
Structure of Suberone (CAS NO.502-42-1):
                       
IUPAC Name: Cycloheptanone
Canonical SMILES: C1CCCC(=O)CC1
InChI: InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2
InChIKey: CGZZMOTZOONQIA-UHFFFAOYSA-N
Product Category of Suberone (CAS NO.502-42-1): Pharmaceutical Intermediates;Carbonyl Compounds;Ketones

Cycloheptanone Uses

 Suberone (CAS NO.502-42-1) is used in organic synthesis.

Cycloheptanone Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 750mg/kg (750mg/kg) BEHAVIORAL: EXCITEMENT
BEHAVIORAL: COMA
CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 254, Pg. 2245, 1962.
mouse LDLo subcutaneous 930mg/kg (930mg/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.

Cycloheptanone Safety Profile

Moderately toxic by subcutaneous and intraperitoneal routes. Can cause central nervous system depression. When heated to decomposition it emits acrid smoke and irritating fumes.
The Hazard Codes:   Xi
Hazard Note: Irritant
HazardClass: 3
The Risk Statements:
10:  Flammable 
36/37/38:  Irritating to eyes, respiratory system and skin 
The Safety Statements:
23:  Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) 
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
36:  Wear suitable protective clothing 
24/25:  Avoid contact with skin and eyes 
RIDADR: UN 1987 3/PG 3
WGK Germany: 3
RTECS: GU3325000
PackingGroup: III

Cycloheptanone Specification

 Suberone , its cas register number is 502-42-1. It also can be called Cycloheptanone ; Ketoheptamethylene ; and Suberon . It is hazardous, so the first aid measures and others should be known. Such as: When on the skin: first, should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly, get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While, it's inhaled: Remove from exposure and move to fresh air immediately. Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product: Wash mouth out with water, and get medical aid immediately. Notes to physician: Treat supportively and symptomatically.
In addition, Suberone (CAS NO.502-42-1) is not compatible with strong oxidizing agents, reducing agents, strong bases, and you must not take it with incompatible materials, ignition sources. And also prevent it to broken down into hazardous decomposition products: Carbon monoxide, carbon dioxide.

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