Cycloheptanon

Cycloheptanone

HCID 10400CAS 502-42-1
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Grundinformationen

Standard-SMILES
O=C1CCCCCC1
InChIKey
CGZZMOTZOONQIA-UHFFFAOYSA-N
Summenformel
C7H12O
Durchschnittliche Molmasse
112,17 g/mol
Monoisotopische Masse
112,088815

Überblick

structure

Namen und Bezeichner

Bevorzugter Name
Cycloheptanone
IUPAC
cycloheptanone
Lokaler Name
Cycloheptanon
Englischer Name
Cycloheptanone
Summenformel
C7H12O
Molmasse
112.17

Namen und Synonyme

CYCLOHEPTANONE502-42-1KetocycloheptaneSuberoneSuberonKetoheptamethyleneNSC-9471DTXSID8060113QH80295937RefChem:129511DTXCID7040788207-937-6
Weitere Namen anzeigen
OXOHEPTAMETHYLENECYCLOHEPTANONE 502-42-1SUBEROLoheptanoneSUBERYL ALCOHOL
cycloheptan-1-oneCHEMBL18607cycloheptanonMFCD00004159HSDB 2819NSC 9471EINECS 207-937-6cyclo-heptanone

Datenbank-Bezeichner

CAS
502-42-1
PubChem CID
10400
DTXSID
DTXSID8060113
ChEMBL
CHEMBL18607
UNII
QH80295937
EC Number
207-937-6
Nikkaji
J6.199I

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,4
Polarare Oberfläche (TPSA)
17,1 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
0
Schwere Atome
8

Experimentelle und physikochemische Eigenschaften

SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesSchoenflies notation
Density0.9508 @ 20 °C/4 °C
SolubilityINSOL IN WATER; SOL IN ETHER, VERY SOL IN ALCOHOL
Boiling Point178.5-179.5 @ 760 MM HG
Refractive IndexINDEX OF REFRACTION: 1.4608 @ 20 °C; MAX ABSORPTION (ALCOHOL): 285 NM (LOG E= 1.30)

Physikochemische Eigenschaften

Schmelzpunkt
-21 °C · -21°C
Siedepunkt
179 °C · 179 °C (lit.)
Dichte
0.951 g/mL · 0.951 g/mL at 25 °C (lit.)
Brechungsindex
20 · n20/D 1.477(lit.)
Flammpunkt
160 °F · 160 °F
storage temp.
Flammables area

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.

Danger

H226 (98%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P354+P338, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Cycloheptanone

Status: Active Update: 28-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23573

Cycloheptanone: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Fire PotentialKETONES 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/
Hazards SummaryEffects in high-dose animal studies include excitement, cardiac arrhythmias, and coma; [RTECS] An irritant; [MSDSonline]
Hazard Classes and CategoriesFlam. Liq. 3 (98%)

Toxikologische Informationen

Adverse EffectsNeurotoxin - Acute solvent syndrome
Natural Pollution SourcesRECENTLY IDENTIFIED COMPONENT OF COFFEE AROMA. /FROM TABLE/
Human Toxicity Excerpts · 3 Einträge

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/

Artificial Pollution SourcesISOLATED FROM PROCESSED PORK LIVER WHEN PRESSURE COOKED @ 157 °C. /FROM TABLE/
Probable Routes of Human ExposureINDUSTRIAL 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/

Sicherheitsdaten

wgk
3
tsca
TSCA listed
ridadr
UN 1987 3/PG 3
hs_code
29142990
RTECS-Nr.
GU3325000
risk_code
10-36/37/38-41-22

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites · 1 Eintrag

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.

Absorption, Distribution and ExcretionTHEY DO NOT TEND TO ACCUMULATE IN BODY TISSUES... /ALICYCLIC HYDROCARBONS/

Verwendung und Herstellung

Uses · 3 Einträge

Used for research and as an intermediate; [Hawley] Used as a food additive; [HSDB]

AS FOOD ADDITIVE

/USED TO SYNTHESIZE/ (14)C-LABELLED FORMS OF THE SPASMOLYTIC AGENT 1-BENZYL-1-(3'-DIMETHYLAMINOPROPOXY)CYCLOHEPTANE FUMARATE...

Methods of ManufacturingPREPARED 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).
General Manufacturing InformationCycloheptanone: ACTIVE

Anwendungen

VerwendenCycloheptanone is used as a precursor for the synthesis of pharmaceuticals. A spasmolytic agent and vasodilator is produced from this chemical. They are also used in certain stereospecific enzymatic reactions.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
湖北蝶化新材料科技有限公司86-18372897-544 18995560451
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

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