1-oxa-4-azaspiro[4.5]decane

• ChemBase ID: 139900
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C1CCC2(CC1)NCCO2
• Canonical SMILES: C1CCC2(CC1)NCCO2
• InChI: InChI=1S/C8H15NO/c1-2-4-8(5-3-1)9-6-7-10-8/h9H,1-7H2
• InChIKey: NCYYKVXOKJPSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxa-4-azaspiro[4.5]decane
• IUPAC Traditional name: 1-oxa-4-azaspiro[4.5]decane
• Synonyms: Cyclohexanespiro-2′-(1′,3′-oxazolidine); 1-Oxa-4-azaspiro[4.5]decane; 环己烷螺-2′-(1′,3′-噁唑烷); 1-氧杂-4-氮杂螺[4.5]癸烷

Database IDs

• CAS Number: 177-04-8
• MDL Number: MFCD00128181
• PubChem SID: 24879494; 162234147
• PubChem CID: 278559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6746726
• LogD (pH = 7.4): -0.3362887
• Log P: 1.4309067
• Molar Refractivity: 40.1779 cm^3
• Polarizability: 16.22448 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 203-204 °C(lit.)
• Flash Point: 159.8 °F; 71 °C
• Density: 0.996 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4830(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H15NO

DETAILS

Sigma Aldrich - 555800

Packaging
1, 5 g in glass bottle