2,2-bis(propan-2-yl)-1,3-dioxolane

• ChemBase ID: 295867
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CC(C)C1(OCCO1)C(C)C
• Canonical SMILES: CC(C1(OCCO1)C(C)C)C
• InChI: InChI=1S/C9H18O2/c1-7(2)9(8(3)4)10-5-6-11-9/h7-8H,5-6H2,1-4H3
• InChIKey: BIYJJEWTEPSHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(propan-2-yl)-1,3-dioxolane
• IUPAC Traditional name: 2,2-diisopropyl-1,3-dioxolane
• Synonyms: Diisopropyl ketone ethylene acetal; 2,2-Diisopropyl-1,3-dioxolane; 2,2-二异丙基-1,3-二噁茂烷

Database IDs

• CAS Number: 4421-10-7
• EC Number: 224-591-1
• MDL Number: MFCD00020902
• PubChem SID: 180681398
• PubChem CID: 78137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7261388
• LogD (pH = 7.4): 2.7261388
• Log P: 2.7261388
• Molar Refractivity: 44.531 cm^3
• Polarizability: 17.960676 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 171-172°C
• Flash Point: 48°C(118°F)
• Density: 0.93

Safety Information

• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 97%