1-tert-Butyl-4-piperidone

HCID 73840

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1465-76-5
Standard SMILES: CC(C)(C)N1CCC(=O)CC1
InChIKey: NKPMJJGLSFUOPK-UHFFFAOYSA-N
Molecular formula: C9H17NO
Average molar mass: 155.24 g/mol
Monoisotopic mass: 155.13101416

Names & identifiers

Preferred name: 1-tert-Butyl-4-piperidone
IUPAC: 1-tert-butylpiperidin-4-one
English name: 1-TERT-BUTYL-PIPERIDIN-4-ONE
Molecular formula: C9H17NO
Molecular weight: 155.24

Names & synonyms

1465-76-51-tert-Butyl-4-piperidinone1-tert-Butyl-4-piperidoneEINECS 215-982-8DTXSID20163383RefChem:436755DTXCID0085874215-982-81-tert-butylpiperidin-4-one1-(tert-Butyl)piperidin-4-one1-tert-Butyl-piperidin-4-oneMFCD03411608

Show more names

1-t-butylpiperidin4-one1-tert-Butylpiperidine-4-one1-tert-Butyl-4-piperidone 97%1-(tert-Butyl)piperidin-4-one98%1-(tert-Butyl)piperidin-4-one 98%1-(1,1-Dimethylethyl)-4-piperidinone

4-PIPERIDINONE, 1-(1,1-DIMETHYLETHYL)-N-t-butyl-4-piperidone1-(t-butyl)piperidin-4-one1-tert-Butyl-4-piperidone, 97%PS-3488AC-18691EN300-60262Z295881938

Database identifiers

CAS: 1465-76-5
PubChem CID: 73840
DTXSID: DTXSID20163383
EC Number: 215-982-8
Nikkaji: J206.670J

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: 92 · 92-94 °C (sublm)(Press: 10 Torr)
Boiling point: 225 ℃ · 225℃
Density: 0.968 · 0.968
Flash point: 83 ℃ · 83℃
storage temp.: Inert atmosphere,Room Temperature
pka: 8.26 · 8.26±0.20(Predicted)
form: liquid
color: Yellow
BRN: 471469 · 471469
InChI: InChI=1S/C9H17NO/c1-9(2,3)10-6-4-8(11)5-7-10/h4-7H2,1-3H3
InChIKey: NKPMJJGLSFUOPK-UHFFFAOYSA-N
SMILES: N1(C(C)(C)C)CCC(=O)CC1
CAS DataBase Reference: 1465 · 1465-76-5
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xi
WGK Germany: 3 · 3
HS Code: 2933399990 · 2933399990
Storage Class: 12 · 12 - Non Combustible Liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (50%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
Storage Class: 12 - Non Combustible Liquids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338