(1,1-dimethoxyethyl)benzene

• ChemBase ID: 150631
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: CC(c1ccccc1)(OC)OC
• Canonical SMILES: COC(c1ccccc1)(OC)C
• InChI: InChI=1S/C10H14O2/c1-10(11-2,12-3)9-7-5-4-6-8-9/h4-8H,1-3H3
• InChIKey: XKSUVRWJZCEYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1-dimethoxyethyl)benzene
• IUPAC Traditional name: (1,1-dimethoxyethyl)benzene
• Synonyms: (1,1-Dimethoxyethyl)benzene; (1,1-二甲氧基乙基)苯

Database IDs

• CAS Number: 4316-35-2
• EC Number: 224-334-3
• MDL Number: MFCD00075617
• PubChem SID: 162244792; 24863462
• PubChem CID: 78008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3759878
• LogD (pH = 7.4): 2.3759878
• Log P: 2.3759878
• Molar Refractivity: 48.428 cm^3
• Polarizability: 19.06888 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-98 °C/12 mmHg(lit.)
• Flash Point: 152 °F; 67 °C
• Density: 1.008 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.49(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: C6H5C(OCH3)2CH3

DETAILS

Sigma Aldrich - 376760

Packaging
5, 25 g in glass bottle