2-[2-(benzyloxy)ethyl]-5,5-dimethyl-1,3-dioxane

• ChemBase ID: 136870
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: CC1(COC(OC1)CCOCc1ccccc1)C
• Canonical SMILES: CC1(C)COC(OC1)CCOCc1ccccc1
• InChI: InChI=1S/C15H22O3/c1-15(2)11-17-14(18-12-15)8-9-16-10-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3
• InChIKey: JIQSXGPAPCVQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)ethyl]-5,5-dimethyl-1,3-dioxane
• IUPAC Traditional name: 2-[2-(benzyloxy)ethyl]-5,5-dimethyl-1,3-dioxane
• Synonyms: 2-[2-(Benzyloxy)ethyl]-5,5-dimethyl-1,3-dioxane; 2-[2-(苄氧基)乙基]-5,5-二甲基-1,3-二噁烷

Database IDs

• CAS Number: 116376-29-5
• MDL Number: MFCD00075509
• PubChem SID: 24862904; 162231137
• PubChem CID: 3625722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2113626
• LogD (pH = 7.4): 3.2113626
• Log P: 3.2113626
• Molar Refractivity: 70.5572 cm^3
• Polarizability: 28.243402 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-129 °C/0.08 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.018 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C15H22O3