2-[9-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropan-1-ol

• ChemBase ID: 302312
• Molecular Formular: C15H28O6
• Molecular Mass: 304.37922
• Monoisotopic Mass: 304.18858862
• SMILES: CC(C)(CO)C1OCC2(CO1)COC(OC2)C(C)(C)CO
• Canonical SMILES: OCC(C1OCC2(CO1)COC(OC2)C(CO)(C)C)(C)C
• InChI: InChI=1S/C15H28O6/c1-13(2,5-16)11-18-7-15(8-19-11)9-20-12(21-10-15)14(3,4)6-17/h11-12,16-17H,5-10H2,1-4H3
• InChIKey: BPZIYBJCZRUDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropan-1-ol
• IUPAC Traditional name: 2-[9-(1-hydroxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropan-1-ol
• Synonyms: 2,2-Dimethyl-3-hydroxypropionaldehyde pentaerythrityl bisacetal; 3,9-Bis(1,1-dimethyl-2-hydroxyethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane; 3,9-二(1,1-二甲基-2-羟基乙基)-2,4,8,10-氧代螺[5.5]十一烷

Database IDs

• CAS Number: 1455-42-1
• MDL Number: MFCD00059794
• Beilstein Number: 1574570

CALCULATED PROPERTIES

• Acid pKa: 14.671621
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8256915
• LogD (pH = 7.4): 0.82569146
• Log P: 0.8256915
• Molar Refractivity: 76.1037 cm^3
• Polarizability: 30.989952 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-200°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%