4-(5,5-dimethyl-1,3-dioxan-2-yl)butanal

• ChemBase ID: 295757
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: CC1(COC(OC1)CCCC=O)C
• Canonical SMILES: O=CCCCC1OCC(CO1)(C)C
• InChI: InChI=1S/C10H18O3/c1-10(2)7-12-9(13-8-10)5-3-4-6-11/h6,9H,3-5,7-8H2,1-2H3
• InChIKey: KSKRSPYEXSAZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,5-dimethyl-1,3-dioxan-2-yl)butanal
• IUPAC Traditional name: 4-(5,5-dimethyl-1,3-dioxan-2-yl)butanal
• Synonyms: 5,5-Dimethyl-2-(3-formylpropyl)-1,3-dioxane; Glutaraldehyde mono-neopentyl glycol acetal; 5,5-Dimethyl-1,3-dioxane-2-butanal; 5,5-二甲-2-(3'-甲酰基丙基)-1,3-二噁烷

Database IDs

• CAS Number: 127600-13-9
• MDL Number: MFCD02683076
• PubChem SID: 180681288
• PubChem CID: 2734769

CALCULATED PROPERTIES

• Acid pKa: 17.091187
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3244702
• LogD (pH = 7.4): 1.3244702
• Log P: 1.3244702
• Molar Refractivity: 49.7743 cm^3
• Polarizability: 19.891783 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4490

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%