2-[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 148103
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: CC1(COC(=N1)CCC1=NC(CO1)(C)C)C
• Canonical SMILES: CC1(C)COC(=N1)CCC1=NC(CO1)(C)C
• InChI: InChI=1S/C12H20N2O2/c1-11(2)7-15-9(13-11)5-6-10-14-12(3,4)8-16-10/h5-8H2,1-4H3
• InChIKey: UFUAASKHUNQXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-5H-1,3-oxazole
• Synonyms: 2,2′-(1,2-Ethanediyl)bis[4,5-dihydro-4,4-dimethyl]oxazole; 1,2-Bis(4,4-dimethyl-2-oxazolin-2-yl)ethane; 1,2-二(4,4-二甲基-2-噁唑并英-2-基)乙烷

Database IDs

• CAS Number: 19896-18-5
• MDL Number: MFCD00010586
• PubChem SID: 162242280; 24856818
• PubChem CID: 586469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3446212
• LogD (pH = 7.4): 1.3510187
• Log P: 1.3511004
• Molar Refractivity: 61.6966 cm^3
• Polarizability: 24.22139 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H20N2O2

DETAILS

Sigma Aldrich - 278483

Packaging
1, 5 g in glass bottle
Application
Reacts with copper dichloride1