{7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-2-yl}methanol

• ChemBase ID: 138398
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: CC1(CC2(CC(N1)(C)C)OCC(O2)CO)C
• Canonical SMILES: OCC1COC2(O1)CC(C)(C)NC(C2)(C)C
• InChI: InChI=1S/C12H23NO3/c1-10(2)7-12(8-11(3,4)13-10)15-6-9(5-14)16-12/h9,13-14H,5-8H2,1-4H3
• InChIKey: MWQYHQBSFLBACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-2-yl}methanol
• IUPAC Traditional name: {7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-2-yl}methanol
• Synonyms: 7,7,9,9-Tetramethyl-1,4-dioxa-8-azaspiro[4.5]decane-2-methanol; 7,7,9,9-四甲基-1,4-二氧杂-8-氮杂螺[4.5]癸烷-2-甲醇

Database IDs

• CAS Number: 53825-32-4
• MDL Number: MFCD00134346
• PubChem SID: 162232654; 24863051
• PubChem CID: 5016260

CALCULATED PROPERTIES

• Acid pKa: 14.596499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9862828
• LogD (pH = 7.4): -1.316991
• Log P: 1.2348803
• Molar Refractivity: 60.6677 cm^3
• Polarizability: 24.915564 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-139 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C12H23NO3

DETAILS

Sigma Aldrich - 370002

Packaging
5 g in glass bottle