1,4-dioxa-8-azaspiro[4.5]decane

• ChemBase ID: 67975
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: O1CCOC21CCNCC2
• Canonical SMILES: N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C7H13NO2/c1-3-8-4-2-7(1)9-5-6-10-7/h8H,1-6H2
• InChIKey: KPKNTUUIEVXMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 1,4-dioxa-8-azaspiro[4.5]decane
• Synonyms: 4-Piperidone ethylene acetal; 1,4-Dioxa-8-azaspiro[4.5]decane; 1,4-Dioxa-8-azaspiro[4.5]decane; 4-Piperidone ethylene ketal 98%; 1,4-Dioxa-8-azaspiro[4.5]decane; 4-Piperidone ethylene ketal; 4-Piperidone ethylene ketal; 1,4-DIOXA-8-AZASPIRO-(4.5)DECANE; 4-哌啶酮缩乙二醇; 1,4-二叠氮-8-壬烯; 4-哌啶酮缩乙二醇

Database IDs

• CAS Number: 177-11-7
• EC Number: 205-868-6
• MDL Number: MFCD00005976
• Beilstein Number: 506799
• PubChem SID: 162033707; 24850735
• PubChem CID: 67435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7245088
• LogD (pH = 7.4): -1.7732062
• Log P: 0.47091192
• Molar Refractivity: 36.5912 cm^3
• Polarizability: 15.092001 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Boiling Point: 108-111 °C/26 mmHg(lit.); 99-100°C/14mm; 99-101°C/14mm
• Flash Point: 177.8 °F; 81 °C; 81°C; 81°C(177°F)
• Density: 1.117; 1.117 g/mL at 20 °C(lit.); 1.17
• Refractive Index: 1.4819; n20/D 1.4819(lit.)
• Hydrophobicity(logP): -0.526

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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: 95%; 95+%; 98%; 98+%
• Empirical Formula (Hill Notation): C7H13NO2

DETAILS

MP Biomedicals - 02157858

(4-Piperidone ethylene ketal)

Sigma Aldrich - 178365

Packaging
10, 50 g in glass bottle