(2,2-dimethoxyethoxy)benzene

• ChemBase ID: 151184
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: COC(COc1ccccc1)OC
• Canonical SMILES: COC(COc1ccccc1)OC
• InChI: InChI=1S/C10H14O3/c1-11-10(12-2)8-13-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
• InChIKey: QHMTZLHLQBIYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethoxyethoxy)benzene
• IUPAC Traditional name: (2,2-dimethoxyethoxy)benzene
• Synonyms: (2,2-Dimethoxyethoxy)benzene; Phenoxyacetaldehyde dimethyl acetal; Phenoxyacetaldehyde dimethyl acetal; (2,2-二甲氧基乙氧基)苯; 苯氧基乙醛二甲基缩醛

Database IDs

• CAS Number: 67874-68-4
• EC Number: 267-496-0
• MDL Number: MFCD00134413
• Beilstein Number: 5809638
• PubChem SID: 24863390; 162245341
• PubChem CID: 105897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0475016
• LogD (pH = 7.4): 2.0475016
• Log P: 2.0475016
• Molar Refractivity: 49.3458 cm^3
• Polarizability: 19.755825 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78 °C/0.6 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.076 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.498(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 99%
• Linear Formula: C6H5OCH2CH(OCH3)2

DETAILS

Sigma Aldrich - 375497

Packaging
10, 50 mL in glass bottle