tert-butyl N-methyl-N-(prop-2-yn-1-yl)carbamate

HCID 18366137

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 124045-51-8
Standard SMILES: C#CCN(C)C(=O)OC(C)(C)C
InChIKey: QVMLIHFGUIRVKU-UHFFFAOYSA-N
Molecular formula: C9H15NO2
Average molar mass: 169.22 g/mol
Monoisotopic mass: 169.11027872

Names & identifiers

Preferred name: tert-butyl N-methyl-N-(prop-2-yn-1-yl)carbamate
IUPAC: tert-butyl N-methyl-N-prop-2-ynylcarbamate
English name: tert-butyl methyl(prop-2-ynyl)carbamate
Molecular formula: C9H15NO2
Molecular weight: 169.22

Names & synonyms

tert-butyl N-methyl-N-(prop-2-yn-1-yl)carbamateRefChem:896452829-106-2124045-51-8tert-Butyl methyl(prop-2-yn-1-yl)carbamatetert-butyl N-methyl-N-prop-2-ynylcarbamateMFCD22548360N-Boc-N-methyl-propargylamineCarbamic acid, N-methyl-N-2-propyn-1-yl-, 1,1-dimethylethyl esterTERT-BUTYL METHYL(PROP-2-YNYL)CARBAMATEN-Boc-N-methyl-2-propyn-1-aminetert-butyl N-methyl-N-prop-2-ynyl-carbamate

Show more names

N-t-butoxycarbonyl-N-methylpropargylamineCarbamic acid, methyl-2-propynyl-, 1,1-dimethylethyl ester

N-Boc-N-methylpropargylamineBoc-N-methypropargylamineBoc-N-methylpropargylamineN-Boc-N-methylpropargyl amineSCHEMBL1743767DTXSID50593159QVMLIHFGUIRVKU-UHFFFAOYSA-NZEA04551

Database identifiers

CAS: 124045-51-8
PubChem CID: 18366137
DTXSID: DTXSID50593159
EC Number: 829-106-2
Nikkaji: J2.444.151B

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 206

Physicochemical properties

Boiling point: 206.9 · 206.9±19.0 °C(Predicted)
Density: 0.985 · 0.985±0.06 g/cm3(Predicted)
pka: -1.73 · -1.73±0.70(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H335-H227-H315-H319
Precautionary statements: 210 · P210-P280-P370+P378-P403+P235-P501-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H227 (50%): Combustible liquid [Warning Flammable liquids]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, 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, P370+P378, P403, 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.；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.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (50%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H335-H227-H315-H319
Precautionary statements: P210-P280-P370+P378-P403+P235-P501-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P