CAS 153371-25-6 tert-butyl N-((2S)-1-oxobutan-2-yl)carbamate (HCID 10241556)

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Basic information

CAS: 153371-25-6
Standard SMILES: CC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: NBDAUFXJXMBQRC-ZETCQYMHSA-N
Molecular formula: C9H17NO3
Average molar mass: 187.24 g/mol
Monoisotopic mass: 187.1208434

Names & identifiers

Preferred name: tert-butyl N-((2S)-1-oxobutan-2-yl)carbamate
IUPAC: tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate
English name: Carbamic acid, [(1S)-1-formylpropyl]-, 1,1-dimethylethyl ester (9CI)
Molecular formula: C9H17NO3
Molecular weight: 187.24

Names & synonyms

153371-25-6TERT-BUTYL N-[(2S)-1-OXOBUTAN-2-YL]CARBAMATEtert-butyl N-((2S)-1-oxobutan-2-yl)carbamateRefChem:894917873-025-5Carbamic acid, [(1S)-1-formylpropyl]-, 1,1-dimethylethyl ester (9CI)tert-Butyl (S)-(1-oxobutan-2-yl)carbamateCHEMBL93420Carbamic acid, [(1S)-1-formylpropyl]-, 1,1-dimethylethyl ester(S)-tert-butyl 1-oxobutan-2-ylcarbamate(S)-2-(Boc-amino)butanalSCHEMBL374867

Show more names

1,1-Dimethylethyl [(1S)-1-Formylpropyl]carbamateCarbamic acid, N-[(1S)-1-formylpropyl]-, 1,1-dimethylethyl ester

SCHEMBL5450014NBDAUFXJXMBQRC-ZETCQYMHSA-NDTXSID301382438BDBM50137788MFCD12031716EBC-6107892(S)-tert-butoxycarbonylaminobutyraldehydeSY379313

Database identifiers

CAS: 153371-25-6
PubChem CID: 10241556
DTXSID: DTXSID301382438
ChEMBL

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 184

Physicochemical properties

Melting point: 44 °C · 44 °C
Boiling point: 266.5 · 266.5±23.0 °C(Predicted)
Density: 1 · 1.000±0.06 g/cm3(Predicted)
pka: 11.43 · 11.43±0.46(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

Aggregated GHS information provided per 2 reports by companies from 1 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

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