[(2,2-diethoxyethoxy)methyl]benzene

• ChemBase ID: 145963
• Molecular Formular: C13H20O3
• Molecular Mass: 224.2961
• Monoisotopic Mass: 224.1412445
• SMILES: CCOC(COCc1ccccc1)OCC
• Canonical SMILES: CCOC(OCC)COCc1ccccc1
• InChI: InChI=1S/C13H20O3/c1-3-15-13(16-4-2)11-14-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
• InChIKey: VTYTZCJKJNWMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2-diethoxyethoxy)methyl]benzene
• IUPAC Traditional name: [(2,2-diethoxyethoxy)methyl]benzene
• Synonyms: Benzyloxyacetaldehyde diethyl acetal; 苄氧基乙醛二乙基乙缩醛; 苄氧基乙醛缩二乙醇

Database IDs

• CAS Number: 42783-78-8
• MDL Number: MFCD00051786
• Beilstein Number: 3278795
• PubChem SID: 24868971; 162240163
• PubChem CID: 4321487

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7945654
• LogD (pH = 7.4): 2.7945654
• Log P: 2.7945654
• Molar Refractivity: 63.9469 cm^3
• Polarizability: 25.288574 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99-100 °C/0.6 mmHg(lit.); 99-100°C/0.6mm
• Flash Point: 174.2 °F; 79 °C; 79°C(174°F)
• Density: 0.987; 0.987 g/mL at 25 °C(lit.)
• Refractive Index: 1.4790; n20/D 1.478(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H302
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: C6H5CH2OCH2CH(OC2H5)2

DETAILS

Sigma Aldrich - 454796

Packaging
10 g in glass bottle