(dimethoxymethyl)benzene

• ChemBase ID: 52259
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: C(c1ccccc1)(OC)OC
• Canonical SMILES: COC(c1ccccc1)OC
• InChI: InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
• InChIKey: HEVMDQBCAHEHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethoxymethyl)benzene
• IUPAC Traditional name: α,α-dimethoxytoluene
• Synonyms: Benzaldehyde dimethyl acetal; Benzaldehyde dimethylacetal; (Dimethoxymethyl)benzene; α,α-Dimethoxytoluene; Benzaldehyde dimethyl acetal; (Dimethoxymethyl)benzene; alpha,alpha-Dimethoxytoluene; 苯甲醛缩二甲醇; α,α-二甲氧基甲苯; 苯甲醛二甲缩醛

Database IDs

• CAS Number: 1125-88-8
• EC Number: 214-413-0
• MDL Number: MFCD00008491
• Beilstein Number: 2044501
• PubChem SID: 24847413; 24853541; 162057022; 24863815; 24900866
• PubChem CID: 62375
• FEMA ID: 2128
• Council of Europe Number: 37
• Flavis Number: 6.003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1279252
• LogD (pH = 7.4): 2.1279252
• Log P: 2.1279252
• Molar Refractivity: 43.4062 cm^3
• Polarizability: 17.225885 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 196°C; 196°C; 87-89 °C/18 mmHg(lit.); 87-89°C/18mm
• Flash Point: 156.2 °F; 69 °C; 69°C; 69°C(156°F)
• Density: 1.01; 1.014; 1.014 g/mL at 25 °C(lit.)
• Refractive Index: 1.4935; n20/D 1.493(lit.); n20/D 1.494
• Organoleptic: floral; nutty

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT
• RTECS: CU5774000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 23-24/25; 36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H227; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280F
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 95%; 98%; 99%
• Grade: Kosher; NI; purum
• Linear Formula: C6H5CH(OCH3)2

DETAILS

Sigma Aldrich - 381438

Packaging
100 mL in glass bottle

Sigma Aldrich - 226076

Packaging
100, 500 g in poly bottle
Application
An effective reagent used for construction of selenocarbonyl compounds.1

Sigma Aldrich - W212806

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum

Sigma Aldrich - 12025

Other Notes
Reagent for a convenient introduction of the O-benzylidene group into carbohydrates1,2,3

REFERENCES

• Forms benzylidene derivatives with 1,2 and 1,3-diols, including carbohydrates, by acetal exchange: Carbohydr. Res., 21, 473 (1972); 44, 227 (1975); 137, 282 (1985); Chem. Lett., 335 (1989); J. Chem. Soc., Chem. Commun., 1304 (1992). The group can be cleaved by a variety of methods, including acid hydrolysis and catalytic hydrogenolysis.