CAS 741737-30-4 tert-Butyl 2-methyl-3-oxopiperidine-1-carboxylate (HCID 45790084)

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Basic information

CAS: 741737-30-4
Standard SMILES: CC1C(=O)CCCN1C(=O)OC(C)(C)C
InChIKey: GZOHWMOHDHOZOR-UHFFFAOYSA-N
Molecular formula: C11H19NO3
Average molar mass: 213.27 g/mol
Monoisotopic mass: 213.13649347

Names & identifiers

Preferred name: tert-Butyl 2-methyl-3-oxopiperidine-1-carboxylate
IUPAC: tert-butyl 2-methyl-3-oxopiperidine-1-carboxylate
English name: tert-Butyl 2-Methyl-3-oxopiperidine-1-carboxylate
Molecular formula: C11H19NO3
Molecular weight: 213.27

Names & synonyms

tert-Butyl 2-methyl-3-oxopiperidine-1-carboxylate741737-30-4DTXSID90672215RefChem:892643DTXCID60622964830-452-11-Boc-2-methyl-3-piperidinoneMFCD08445688tert-butyl 2-methyl-3-oxo-piperidine-1-carboxylateMFCD32068449tert-butyl (2R)-2-methyl-3-oxo-piperidine-1-carboxylatetert-butyl (2S)-2-methyl-3-oxo-piperidine-1-carboxylate

Show more names

N-BOC-2-methyl-3-Piperidone1-Piperidinecarboxylic acid, 2-methyl-3-oxo-, 1,1-dimethylethyl ester

tert-Butyl2-methyl-3-oxopiperidine-1-carboxylateSCHEMBL4766170CHEMBL45686511-Boc-2-methyl-3-oxopiperidineGZOHWMOHDHOZOR-UHFFFAOYSA-NAKOS016001225AS-39532DA-03160

Database identifiers

CAS: 741737-30-4
PubChem CID: 45790084
DTXSID: DTXSID90672215
ChEMBL: CHEMBL4568651
EC Number: 830-452-1

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 46.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 267

Physicochemical properties

Boiling point: 298.8 · 298.8±33.0 °C(Predicted)
Density: 1.06 · 1.060±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: -1 · -1+-.0.40(Predicted)
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C11H19NO3/c1-8-9(13)6-5-7-12(8)10(14)15-11(2,3)4/h8H,5-7H2,1-4H3
InChIKey: GZOHWMOHDHOZOR-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC(=O)C1C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 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 CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501