1,4-dioxaspiro[4.5]decane

• ChemBase ID: 136947
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1CCC2(CC1)OCCO2
• Canonical SMILES: C1CCC2(CC1)OCCO2
• InChI: InChI=1S/C8H14O2/c1-2-4-8(5-3-1)9-6-7-10-8/h1-7H2
• InChIKey: GZGPRZYZKBQPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxaspiro[4.5]decane
• IUPAC Traditional name: 1,4-dioxaspiro(4.5)decane
• Synonyms: 1,4-Dioxaspiro[4.5]decane; Cyclohexanone ethylene ketal; 2,2-Pentamethylene-1,3-dioxolane; 1,4-二氧螺环[4.5]癸烷; 环己酮乙二醇缩酮; 2,2-五亚甲基-1,3-二氧戊环

Database IDs

• CAS Number: 177-10-6
• EC Number: 205-867-0
• MDL Number: MFCD00005409
• PubChem SID: 162231214; 24854664
• PubChem CID: 9093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7483345
• LogD (pH = 7.4): 1.7483345
• Log P: 1.7483345
• Molar Refractivity: 38.497 cm^3
• Polarizability: 15.397927 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73 °C/16 mmHg(lit.)
• Flash Point: 156 °F; 69 °C
• Density: 1.028 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)

Safety Information

• RTECS: JH2800000
• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H14O2