4-{3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl}cyclohexan-1-one

• ChemBase ID: 295754
• Molecular Formular: C17H28O3
• Molecular Mass: 280.40242
• Monoisotopic Mass: 280.20384476
• SMILES: CC1(COC2(CCC(CC2)C2CCC(=O)CC2)OC1)C
• Canonical SMILES: O=C1CCC(CC1)C1CCC2(CC1)OCC(CO2)(C)C
• InChI: InChI=1S/C17H28O3/c1-16(2)11-19-17(20-12-16)9-7-14(8-10-17)13-3-5-15(18)6-4-13/h13-14H,3-12H2,1-2H3
• InChIKey: CJNIJJHRKXFEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl}cyclohexan-1-one
• IUPAC Traditional name: 4-{3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl}cyclohexan-1-one
• Synonyms: 4-(3,3-Dimethyl-1,5-dioxaspiro[5,5]undec-9-yl)cyclohexanone; 4,4'-Bi(cyclohexanone) neopentyl glycol monoacetal; 4,4'-二(环己酮) 单新戊二醇缩酮,98%

Database IDs

• CAS Number: 221300-33-0
• MDL Number: MFCD02683074
• PubChem SID: 180681285
• PubChem CID: 7023015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4893386
• LogD (pH = 7.4): 3.4893386
• Log P: 3.4893386
• Molar Refractivity: 78.4621 cm^3
• Polarizability: 31.311127 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%