1-(2,2-dimethoxyethyl)-3-methylbenzene

• ChemBase ID: 136242
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: Cc1cccc(c1)CC(OC)OC
• Canonical SMILES: COC(Cc1cccc(c1)C)OC
• InChI: InChI=1S/C11H16O2/c1-9-5-4-6-10(7-9)8-11(12-2)13-3/h4-7,11H,8H2,1-3H3
• InChIKey: YUQCSJRITDBZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethoxyethyl)-3-methylbenzene
• IUPAC Traditional name: 1-(2,2-dimethoxyethyl)-3-methylbenzene
• Synonyms: 3-Methylphenylacetaldehyde dimethyl acetal; 3-甲基苯基乙醛缩二甲醇

Database IDs

• CAS Number: 134769-80-5
• MDL Number: MFCD15144800
• PubChem SID: 162230513
• PubChem CID: 14817332

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.7013063
• Log P: 2.7013063
• Molar Refractivity: 53.3128 cm^3
• Polarizability: 20.76335 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7013063

PROPERTIES

Physical Property

• Flash Point: 104 °C; 219.2 °F
• Density: 0.974 g/mL at 25 °C
• Refractive Index: n20/D 1.495

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-52/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H16O2

DETAILS

Sigma Aldrich - 710156

Packaging
1 g in glass bottle