CAS 4629-80-5 1,3-Dimethyl-4-piperidone (HCID 107311)

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Basic information

CAS: 4629-80-5
Standard SMILES: CC1CN(C)CCC1=O
InChIKey: BGDGMIWDPMJYPP-UHFFFAOYSA-N
Molecular formula: C7H13NO
Average molar mass: 127.18 g/mol
Monoisotopic mass: 127.09971404

Names & identifiers

Preferred name: 1,3-Dimethyl-4-piperidone
IUPAC: 1,3-dimethylpiperidin-4-one
English name: 1,3-Dimethylpiperidin-4-one
Molecular formula: C7H13NO
Molecular weight: 127.18

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 122

Physicochemical properties

Boiling point: 62 °C/12mmHg · 62°C/12mmHg(lit.)
Density: 0.95 · 0.950
refractive index: 1.458 · 1.4580
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Oil
pka: 8.06 · 8.06±0.40(Predicted)
color: 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 DataBase Reference: 4629 · 4629-80-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319
Precautionary statements: 210 · P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933399990
risk_code: 37/38-41-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37-39
Hazard statements: H227-H315-H319
Precautionary statements: P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501