2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}ethan-1-ol

• ChemBase ID: 141919
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C1CN(CCC21OCCO2)CCO
• Canonical SMILES: OCCN1CCC2(CC1)OCCO2
• InChI: InChI=1S/C9H17NO3/c11-6-5-10-3-1-9(2-4-10)12-7-8-13-9/h11H,1-8H2
• InChIKey: PXTUQQILCNMBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}ethanol
• Synonyms: 1,4-Dioxa-8-azaspiro[4.5]decane-8-ethanol; 2-(4,4-Ethylenedioxypiperidino)ethenol; 1-(2-Hydroxyethyl)-4-piperidone ethylene ketal; 1,4-二氧-8-氮杂螺[4.5]癸烷-8-乙醇; 2-(4,4-亚乙基二氧哌啶)乙醇; 1-(2-羟乙基)-4-哌啶酮乙二醇缩酮

Database IDs

• CAS Number: 37443-73-5
• MDL Number: MFCD07784370
• PubChem SID: 162236152; 24884122
• PubChem CID: 16217968

CALCULATED PROPERTIES

• Acid pKa: 15.593241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8009257
• LogD (pH = 7.4): -1.0731552
• Log P: 0.16385783
• Molar Refractivity: 48.1782 cm^3
• Polarizability: 19.41247 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-78 °C/15 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.135 g/mL at 25 °C
• Refractive Index: n20/D 1.494

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-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): C9H17NO3

DETAILS

Sigma Aldrich - 655775

Packaging
1, 5 g in glass bottle