tert-butyl 2-oxoazepane-1-carboxylate

• ChemBase ID: 143201
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: CC(C)(C)OC(=O)N1CCCCCC1=O
• Canonical SMILES: O=C(N1CCCCCC1=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-6-4-5-7-9(12)13/h4-8H2,1-3H3
• InChIKey: GJZYNYJIBDCRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxoazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxoazepane-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)-1-azacycloheptan-2-one; 1-Boc-2-oxohexamethyleneimine; 1-Boc-aza-2-cycloheptanone; N-tert-Butoxycarbonylhexahydro-2H-azepin-2-one; tert-Butyl-2-oxoazepane-1-carboxylate; N-Boc-ε-caprolactam; 1-(叔丁氧羰基)-1-氮杂环庚烷-2-酮; 1-Boc-2-氧代六亚甲基亚胺; 1-Boc-氮杂-2-环庚酮; 2-氧代氮杂环庚烷-1-羧酸叔丁酯; N-叔丁氧羰基六氢-2H-氮杂卓-2-酮; N-Boc-ε-己内酰胺

Database IDs

• CAS Number: 106412-36-6
• MDL Number: MFCD03265235
• PubChem SID: 162237422
• PubChem CID: 11424412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9713871
• LogD (pH = 7.4): 1.9713871
• Log P: 1.9713871
• Molar Refractivity: 56.455 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.038 g/mL at 25 °C
• Refractive Index: n20/D 1.468

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H19NO3

DETAILS

Sigma Aldrich - 719706

Packaging
5 g in glass bottle