1-(2,2-dimethoxyethyl)-4-methoxybenzene

• ChemBase ID: 139296
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: COc1ccc(cc1)CC(OC)OC
• Canonical SMILES: COC(Cc1ccc(cc1)OC)OC
• InChI: InChI=1S/C11H16O3/c1-12-10-6-4-9(5-7-10)8-11(13-2)14-3/h4-7,11H,8H2,1-3H3
• InChIKey: UKVAXOJOOALGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethoxyethyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(2,2-dimethoxyethyl)-4-methoxybenzene
• Synonyms: 4-Methoxyphenylacetaldehyde dimethylacetal; 4-甲氧基苯乙醛二甲缩醛

Database IDs

• CAS Number: 42866-92-2
• MDL Number: MFCD15144799
• PubChem SID: 162233544
• PubChem CID: 554649

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0302136
• LogD (pH = 7.4): 2.0302136
• Log P: 2.0302136
• Molar Refractivity: 54.7348 cm^3
• Polarizability: 21.514435 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.032 g/mL at 25 °C
• Refractive Index: n20/D 1.504

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H16O3

DETAILS

Sigma Aldrich - 710113

Packaging
1 g in glass bottle