1-(dimethoxymethyl)-4-methoxybenzene

• ChemBase ID: 152865
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: COc1ccc(cc1)C(OC)OC
• Canonical SMILES: COc1ccc(cc1)C(OC)OC
• InChI: InChI=1S/C10H14O3/c1-11-9-6-4-8(5-7-9)10(12-2)13-3/h4-7,10H,1-3H3
• InChIKey: NNHYAHOTXLASEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethoxymethyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(dimethoxymethyl)-4-methoxybenzene
• Synonyms: 4-Methoxybenzaldehyde Dimethyl Acetal; 4-Methoxybenzaldehyde dimethyl acetal; α,α,4-Trimethoxytoluene; Anisaldehyde dimethyl acetal; p-Anisaldehyde dimethyl acetal; 4-Methoxybenzaldehyde dimethyl acetal; 1-(Dimethoxymethyl)-4-methoxybenzene; 4-甲氧基苯甲醛二甲缩醛; 4-甲氧基苯甲醛缩乙二醇; 茴香醚二甲缩醛; 4-甲氧基苯甲醛缩二甲醇

Database IDs

• CAS Number: 2186-92-7
• EC Number: 218-577-4
• MDL Number: MFCD00036507
• Beilstein Number: 2048930
• PubChem SID: 24846644; 162247008
• PubChem CID: 75140

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9702538
• LogD (pH = 7.4): 1.9702538
• Log P: 1.9702538
• Molar Refractivity: 49.8694 cm^3
• Polarizability: 19.745054 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 253°C; 85-87 °C/0.1 mmHg(lit.)
• Flash Point: 114 °C; 237.2 °F; 97°C(206°F)
• Density: 1.068; 1.07 g/mL at 20 °C(lit.)
• Refractive Index: 1.5055; n20/D 1.505

Safety Information

• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (GC); 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H14O3

DETAILS

Sigma Aldrich - 10445

Other Notes
Protecting group reagent for diols, used e.g. in carbohydrate chemistry; the acetal protection can be selectively cleaved under mild conditions1,2,3
Packaging
50 mL in glass bottle

REFERENCES

• Reagent for the protection of diols as their cyclic acetals, hydrolyzed ca 10x faster by acid than the benzylidene acetal: Rec. Trav. Chim., 103, 335 (1984); J. Chem. Soc., Perkin 1, 2371 (1984).