Cycloheptanone
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Cycloheptanone
structure -
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CAS No:
502-42-1
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Formula:
C7H12O
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Chemical Name:
Cycloheptanone
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Synonyms:
Cycloheptanone;Ketocycloheptane;Ketoheptamethylene;Suberone;Suberon;NSC 9471
- Categories:
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CAS No:
Characteristics
17.1
1.33
0.9508 g/cm3 @ Temp: 20 °C
<25 °C
178.5 °C
55.6±0.0 °C
1.450
INSOL IN WATER; SOL IN ETHER, VERY SOL IN ALCOHOL
1.25 mmHg
DIPOLE MOMENT: 2.98
Safety Information
III
3
UN 1987 3/PG 3
3
R10
S23-S24/25
GU3325000
Xi
VOLATILE.
P280-P305 + P351 + P338
H226-H302-H318
KETONES ARE GENERALLY QUITE STABLE CHEMICALLY BUT ALL OF THEM ARE FLAMMABLE TO SOME DEGREE. IT IS IMPORTANT...THAT DUE CONSIDERATION BE GIVEN TO THIS PROPERTY IN THEIR INDUSTRIAL HANDLING. /KETONES/
Toxicity
RECENTLY IDENTIFIED COMPONENT OF COFFEE AROMA. /FROM TABLE/
ISOLATED FROM PROCESSED PORK LIVER WHEN PRESSURE COOKED @ 157 °C. /FROM TABLE/
INDUSTRIAL EXPOSURE TO COMMON KETONES IS MOST LIKELY TO BE THROUGH INHALATION OF VAPORS OR THROUGH CONTACT WITH LIQUIDS. SWALLOWING IS NOT LIKELY UNLESS THEY ARE STORED IN IMPROPERLY LABELED CONTAINERS. /KETONES/
Drug Information
EXPTL USE: SYNTHETIC ALPHA-METHYLENEBUTYROLACTONES AS POTENTIAL TUMOR INHIBITORS.
THEY DO NOT TEND TO ACCUMULATE IN BODY TISSUES... /ALICYCLIC HYDROCARBONS/
NOVEL MINOR (1-2%) METABOLITES...HAVE BEEN DETECTED IN RAT & RABBIT URINE. 2-HYDROXYCYCLOALKYLMERCAPTURIC ACIDS...WHICH WERE PRESENT AS...SULFATES ('DOUBLE CONJUGATES') ARE PRESUMABLY FORMED BY WAY OF DEHYDRATION OF THE CYCLOALKANOLS (MAJOR METABOLITE) TO CYCLOALKENES WITH SUBSEQUENT EPOXIDATION & MERCAPTURATION.
LIQUID ALICYCLIC HYDROCARBONS WILL DEHYDRATE & DELIPIDIZE SKIN ON REPEATED OR PROLONGED CONTACT & CAUSE DERMATITIS. DIRECT CONTACT...WITH LUNG TISSUE (ASPIRATION) WILL CAUSE PULMONARY EDEMA, PNEUMONITIS & HEMORRHAGE. VAPORS IN SUFFICIENT CONCN WILL CAUSE IRRITATION OF MUCOUS MEMBRANES. /ALICYCLIC HYDROCARBONS/|TOXICOLOGICALLY, THE ALICYCLIC HYDROCARBONS RESEMBLE THEIR OPEN CHAIN RELATIVES, THE ALIPHATIC HYDROCARBONS. IN GENERAL, THEY ARE ANESTHETICS & CNS DEPRESSANTS WITH A RELATIVELY LOW ORDER OF ACUTE TOXICITY. ...CUMULATIVE TOXICITY FROM REPEATED EXPOSURE TO LOW ATMOSPHERIC CONCN IS IMPROBABLE. /ALICYCLIC HYDROCARBONS/|KETONES, USED WIDELY AS SOLVENTS, HAVE NO CURRENT RECOGNIZED GENERAL TOXICOLOGICAL PROPERTIES...CYCLOHEXANONE & ITS ANALOGUES ARE NOT OF TOXIC IMPORTANCE, ALTHOUGH THEY MAY CAUSE TRANSIENT IRRITATION. /KETONES/
cycloheptanone
Cycloheptanone Use and Manufacturing
PREPARED FROM CYCLOHEXANOL WITH 1-(AMINOMETHYL)CYCLOHEXANOL AS INTERMEDIATE: BLICKE ET AL, J AM CHEM SOC 74, 2924 (1952). OTHER METHODS: ORG SYN COLL VOL IV, 221-228 (1963).
AS FOOD ADDITIVE|/USED TO SYNTHESIZE/ (14)C-LABELLED FORMS OF THE SPASMOLYTIC AGENT 1-BENZYL-1-(3'-DIMETHYLAMINOPROPOXY)CYCLOHEPTANE FUMARATE...
Cycloheptanone: ACTIVE
...METHOD OF ANALYSIS, VAPOR PHASE CHROMATOGRAPHY, IR & MASS SPECTROMETRY ARE METHODS OF PREFERENCE. /KETONES/
URINE SAMPLE; GLC METHOD.|CYCLIC AMINES, KETONES, & ALCOHOLS EXTRACTED FROM URINE, SEPARATED BY GAS CHROMATOGRAPHY & QUANTITATIVELY DETERMINED FROM STD CURVES BASED ON PEAK HEIGHTS RELATIVE TO THOSE OF ALKANES USED AS INTERNAL STD.
Computed Properties
Molecular Weight:112.17
XLogP3:1.4
Hydrogen Bond Acceptor Count:1
Exact Mass:112.088815002
Monoisotopic Mass:112.088815002
Topological Polar Surface Area:17.1
Heavy Atom Count:8
Complexity:76.4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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