Dimedone (HCID 31358)

Namen und Bezeichner

Bevorzugter Name: Dimedone
IUPAC: 5,5-dimethylcyclohexane-1,3-dione
Lokaler Name: 5,5-Dimethylcyclohexan-1,3-dion
Englischer Name: Dimedone
Summenformel: C8H12O2
Molmasse: 140.18

Namen und Synonyme

Dimedone126-81-85,5-DIMETHYL-1,3-CYCLOHEXANEDIONEMethoneCyclomethoneMedonDimedon1,3-Cyclohexanedione, 5,5-dimethyl-Methon1,1-Dimethyl-3,5-diketocyclohexane1,1-Dimethyl-3,5-cyclohexanedioneLU 274

Weitere Namen anzeigen

5,5-DIMETHYL-CYCLOHEXANE-1,3-DIONE5,5-Dimethyl-1,3-cyclohexadionelu274

B2B5DSX2FCNSC-14984DTXSID8021987RefChem:134141DTXCID101987204-804-45,5-Dimethylcyclohexane-1,3-dione5,5-Dimethyldihydroresorcinol

Datenbank-Bezeichner

CAS: 126-81-8
PubChem CID: 31358
DTXSID: DTXSID8021987
UNII: B2B5DSX2FC
EC Number: 204-804-4
Nikkaji: J2.014A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 162

Experimentelle und physikochemische Eigenschaften

Vapor Pressure0.06 [mmHg]

Physical DescriptionSolid; [Merck Index] White crystalline powder; [Alfa Aesar MSDS]

Kovats Retention Index · 2 Einträge

1101

1176

Physikochemische Eigenschaften

Schmelzpunkt: 146 · 146-148 °C (lit.)
Siedepunkt: 216.69 °C · 216.69°C (rough estimate)
Dichte: 1.0373 · 1.0373 (rough estimate)
Brechungsindex: 1.4787 · 1.4787 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: 4.01 g/l · 4.01g/l
pka: 4.8 · 4.8(at 25℃)
Aggregatzustand: Liquid
Farbe: Clear colorless to yellow
Wasserlöslichkeit: 0.416 g/100 · 0.416 g/100 mL (25 ºC)
Merck: 14 · 14,3242
BRN: 471489 · 471489
Stabilität: Stable, but may be light sensitive. Incompatible with strong oxidizing agents.
InChI: 1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
InChIKey: BADXJIPKFRBFOT-UHFFFAOYSA-N
SMILES: CC1(C)CC(=O)CC(=O)C1
LogP: 1.3 at · 1.3 at 20℃
CAS Datenbank: 126 · 126-81-8(CAS DataBase Reference)
NIST chemische Informationen: Dimedone(126-81-8)
EPA chemische Informationen: 1 · 1,3-Cyclohexanedione, 5,5-dimethyl- (126-81-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 70% (7 of 10) of all reports.

Warning

H315 (30%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (30%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (30%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 7 of 10 reports by companies.；There are 3 notifications provided by 3 of 10 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 1,3-Cyclohexanedione, 5,5-dimethyl-

Status: Active Update: 21-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5719

1,3-Cyclohexanedione, 5,5-dimethyl-: 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

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See o-Methylcyclohexanone.

Hazard Classes and CategoriesSkin Irrit. 2 (30%)；Eye Irrit. 2A (30%)；STOT SE 3 (30%)

Regulatorische Informationen

Regulatory Information · 3 Einträge

Chemical: 1,3-Cyclohexanedione, 5,5-dimethyl-

Status: Active Update: 21-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5719

1,3-Cyclohexanedione, 5,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

F: 8-9
wgk: 2
tsca: TSCA listed
hs_code: 29142900
RTECS-Nr.: GV0345000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

UsesUsed to identify aldehydes; [Merck Index]

General Manufacturing Information1,3-Cyclohexanedione, 5,5-dimethyl-: ACTIVE

Anwendungen · 2 Einträge

BeschreibungDimedon bildet farblose bis blassgelbe, wasserunlösliche Kristalle. Die Verbindung wird in der analytischen Chemie zur Identifizierung und Trennung Aldehyden, meist von Formaldehyd, verwendet.

VerwendenReagent used in synthesis of fused 3-methylfuransDimedone is used in organic chemistry to identify the presence of aldehyde group. It is also used as a catalyst in the formation of transition-metal complexes. Further, it is also employed in colorimetry, crystallography, luminescence and spectrophotometric analysis. In addition to this, it is used in the synthesis of naturally occurring fused 3-methylfurans.