1,3-Dimethyl-4-piperidon

1,3-Dimethyl-4-piperidone

HCID 107311CAS 4629-80-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CC1CN(C)CCC1=O
InChIKey: BGDGMIWDPMJYPP-UHFFFAOYSA-N
Summenformel: C7H13NO
Durchschnittliche Molmasse: 127,18 g/mol
Monoisotopische Masse: 127,09971404

Namen und Bezeichner

Bevorzugter Name: 1,3-Dimethyl-4-piperidone
IUPAC: 1,3-dimethylpiperidin-4-one
Lokaler Name: 1,3-Dimethyl-4-piperidon
Englischer Name: 1,3-Dimethylpiperidin-4-one
Summenformel: C7H13NO
Molmasse: 127.18

Namen und Synonyme

4629-80-51,3-Dimethyl-4-piperidoneEINECS 225-046-0RefChem:414620225-046-01,3-Dimethylpiperidin-4-one1,3-Dimethyl-piperidin-4-one1,3-Dimethyl-4-piperidinone4-Piperidinone, 1,3-dimethyl-MFCD00100893orb3144155SCHEMBL1476498

Weitere Namen anzeigen

AKOS BC-03161,3-Dimethylpiperidi1,3-dimthylpiperidin-4-one1,3-Dimethyl-4-piperidone>1,3-Dimethyl-4-oxopiperidineN-Methyl-3-methyl-4-piperidoNe

CHEMBL45134611,3-Dimethyl-4-piperidinone #DTXSID00963540CS-M1154EAA62980STR03969SBB001724STK676403

Datenbank-Bezeichner

CAS: 4629-80-5
PubChem CID: 107311
DTXSID: DTXSID00963540
ChEMBL: CHEMBL4513461
EC Number: 225-046-0
Nikkaji: J297.855E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 20,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 122

Physikochemische Eigenschaften

Siedepunkt: 62 °C/12mmHg · 62°C/12mmHg(lit.)
Dichte: 0.95 · 0.950
Brechungsindex: 1.458 · 1.4580
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
pka: 8.06 · 8.06±0.40(Predicted)
Farbe: Clear Light Yellow
InChI: InChI=1S/C7H13NO/c1-6-5-8(2)4-3-7(6)9/h6H,3-5H2,1-2H3
InChIKey: BGDGMIWDPMJYPP-UHFFFAOYSA-N
SMILES: N1(C)CCC(=O)C(C)C1
CAS Datenbank: 4629 · 4629-80-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.