1,1-dimethoxyethane

• ChemBase ID: 107920
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: COC(C)OC
• Canonical SMILES: COC(OC)C
• InChI: InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3
• InChIKey: SPEUIVXLLWOEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxyethane
• IUPAC Traditional name: 1,1-dimethoxyethane; dimethoxyethane
• Synonyms: 1,1-Dimethoxyethane; Acetaldehyde dimethyl acetal; Dimethyl acetal; 1,1-Dimethoxyethane; Acetaldehyde dimethyl acetal; Dimethoxy ethane; ACETALDEHYDE DIMETHYL ACETAL; 1,1-二甲氧基乙烷; 乙醛缩二甲醇; 二甲基乙缩醛; 1,1-二甲氧基乙烷; 乙醛缩二甲醇

Database IDs

• CAS Number: 534-15-6; 94158-44-8
• EC Number: 208-589-8
• MDL Number: MFCD00008493
• Beilstein Number: 1697039
• Merck Index: 143226
• PubChem SID: 24844972; 24864023; 162088340; 24901697
• PubChem CID: 10795
• FEMA ID: 3426
• Council of Europe Number: 510
• Flavis Number: 6.015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.41720775
• LogD (pH = 7.4): 0.41720775
• Log P: 0.41720775
• Molar Refractivity: 23.7078 cm^3
• Polarizability: 9.497826 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -113°C
• Boiling Point: 63-65°C; 64 °C(lit.)
• Flash Point: 1.4 °F; -17 °C; -17°C(1°F)
• Density: 0.852; 0.852 g/mL at 25 °C(lit.)
• Refractive Index: 1.3670; n20/D 1.367; n20/D 1.367(lit.)
• Vapor Density: 3.1 (vs air)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: AB2825000
• European Hazard Symbols: Flammable (F)
• UN Number: 2377; UN2377
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; R:11
• Safety Statements: 9-16-33; S:9-16-33
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2377 3/PG 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥98.0% (GC); 95%; 98+%
• Grade: NI; purum
• Linear Formula: CH3CH(OCH3)2

DETAILS

MP Biomedicals - 05205475

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W342602

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

Sigma Aldrich - 385395

Packaging
25, 100 mL in glass bottle

REFERENCES

• Widely used in the presence of an acid catalyst for the preparation of cyclic ethylidene acetals of diols including sugars: J. Chem. Soc., 4232 (1955), 3316 (1957); Carbohydr. Res., 38, 359 (1974).
• Acetaldehyde equivalent useful in Lewis acid catalyzed condensation reactions: Angew. Chem. Int. Ed., 8, 295 (1969); J. Org. Chem., 53, 2920 (1988).