8-(nitromethyl)-1,4-dioxaspiro[4.5]decan-8-ol

• ChemBase ID: 52573
• Molecular Formular: C9H15NO5
• Molecular Mass: 217.2191
• Monoisotopic Mass: 217.09502259
• SMILES: C1CC2(CCC1(O)C[N+](=O)[O-])OCCO2
• Canonical SMILES: OC1(CCC2(CC1)OCCO2)C[N+](=O)[O-]
• InChI: InChI=1S/C9H15NO5/c11-8(7-10(12)13)1-3-9(4-2-8)14-5-6-15-9/h11H,1-7H2
• InChIKey: HUDVAVREBBQAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(nitromethyl)-1,4-dioxaspiro[4.5]decan-8-ol
• IUPAC Traditional name: 8-(nitromethyl)-1,4-dioxaspiro[4.5]decan-8-ol
• Synonyms: 8-(Nitromethyl)-1,4-dioxaspiro[4.5]decan-8-ol

Database IDs

• CAS Number: 879514-21-3
• MDL Number: MFCD12828250
• PubChem SID: 162057336
• PubChem CID: 46835693

CALCULATED PROPERTIES

• Acid pKa: 7.136104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12348147
• LogD (pH = 7.4): -0.31841254
• Log P: 0.13339444
• Molar Refractivity: 50.6747 cm^3
• Polarizability: 19.93828 Å^3
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%