2,2-dimethyloxane-4-carbaldehyde

• ChemBase ID: 63880
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1C(C)(C)OCCC1C=O
• Canonical SMILES: O=CC1CCOC(C1)(C)C
• InChI: InChI=1S/C8H14O2/c1-8(2)5-7(6-9)3-4-10-8/h6-7H,3-5H2,1-2H3
• InChIKey: LQCOXFCJGIILHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyloxane-4-carbaldehyde
• IUPAC Traditional name: 2,2-dimethyloxane-4-carbaldehyde
• Synonyms: 2,2-dimethyltetrahydro-2H-pyran-4-carbaldehyde; 2,2-Dimethyl-tetrahydro-2H-pyran-4-carbaldehyde

Database IDs

• CAS Number: 34941-21-4
• MDL Number: MFCD01822189
• PubChem SID: 162029619
• PubChem CID: 12231928

CALCULATED PROPERTIES

• Acid pKa: 15.397118
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7361955
• LogD (pH = 7.4): 0.7361955
• Log P: 0.7361955
• Molar Refractivity: 39.526 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%