5,5-dimethyl-1,3-dioxan-2-one

• ChemBase ID: 111773
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: CC1(C)COC(=O)OC1
• Canonical SMILES: O=C1OCC(CO1)(C)C
• InChI: InChI=1S/C6H10O3/c1-6(2)3-8-5(7)9-4-6/h3-4H2,1-2H3
• InChIKey: JRFXQKZEGILCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-1,3-dioxan-2-one
• IUPAC Traditional name: 5,5-dimethyl-1,3-dioxan-2-one
• Synonyms: 5,5-DIMETHYL-1,3-DIOX-2-ONE; NEOPENTYLENE CARBONATE; Neopentylene carbonate; 5,5-Dimethyl-1,3-dioxan-2-one, tech.; 5,5-二甲-1,3-二噁烷-2-酮, tech

Database IDs

• CAS Number: 3592-12-9
• MDL Number: MFCD00014650
• Beilstein Number: 109055
• PubChem SID: 162096803
• PubChem CID: 137984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4019494
• LogD (pH = 7.4): 1.4019494
• Log P: 1.4019494
• Molar Refractivity: 30.6921 cm^3
• Polarizability: 12.574146 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-114°C

Safety Information

• TSCA Listed: 否

DETAILS

MP Biomedicals - 05221127

MP Biomedicals Rare Chemical collection