2,2,4-trimethyl-1,3-dioxolane

• ChemBase ID: 295750
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CC1COC(O1)(C)C
• Canonical SMILES: CC1COC(O1)(C)C
• InChI: InChI=1S/C6H12O2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3
• InChIKey: ALTFLAPROMVXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,3-dioxolane
• IUPAC Traditional name: 2,2,4-trimethyl-1,3-dioxolane
• Synonyms: 2,2,4-Trimethyl-1,3-dioxolane; 2,2,4-三甲基-1,3-二噁茂烷

Database IDs

• CAS Number: 1193-11-9
• EC Number: 214-766-0
• MDL Number: MFCD00090841
• PubChem SID: 180681281
• PubChem CID: 62384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9103206
• LogD (pH = 7.4): 0.9103206
• Log P: 0.9103206
• Molar Refractivity: 31.1794 cm^3
• Polarizability: 12.446784 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98°C
• Flash Point: 32°C(90°F)
• Density: 0.897

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3271
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 99%