1,1,1-trimethoxyethane

• ChemBase ID: 123419
• Molecular Formular: C5H12O3
• Molecular Mass: 120.14698
• Monoisotopic Mass: 120.07864424
• SMILES: C(OC)(OC)(OC)C
• Canonical SMILES: COC(OC)(OC)C
• InChI: InChI=1S/C5H12O3/c1-5(6-2,7-3)8-4/h1-4H3
• InChIKey: HDPNBNXLBDFELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trimethoxyethane
• IUPAC Traditional name: 1,1,1-trimethoxyethane
• Synonyms: 1,1,1-trimethoxyethane; 1,1,1-Trimethoxyethane; Trimethyl orthoacetate; 1,1,1-三甲氧基乙烷; 原乙酸三甲酯

Database IDs

• CAS Number: 1445-45-0
• EC Number: 215-892-9
• MDL Number: MFCD00008477
• Beilstein Number: 1098338
• PubChem SID: 162217772; 24886850; 24854275
• PubChem CID: 15050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9940929
• LogD (pH = 7.4): 0.9940929
• Log P: 0.9940929
• Molar Refractivity: 30.1884 cm^3
• Polarizability: 12.062768 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-109 °C(lit.); 107-109°C
• Flash Point: 15 °C; 16°C(60°F); 59 °F
• Density: 0.944 g/mL at 25 °C(lit.); 0.956; 0.956 g/mL at 20 °C
• Refractive Index: 1.3890; n20/D 1.388(lit.); n20/D 1.389

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-36/37/38-43
• Safety Statements: 16; 24-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H315-H319-H317-H335
• GHS Precautionary statements: P210; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 2

Product Information

• Purity: ≥95.0% (GC); 97%; 98%; 99%
• Grade: purum
• Linear Formula: CH3C(OCH3)3

DETAILS

Sigma Aldrich - 237876

Packaging
100, 500 mL in glass bottle

REFERENCES

• Diols can be protected as their 1-methoxyethylidene cyclic acetals (2-methoxy-2-methyl-1,3-dioxolanes) by acid-catalyzed exchange; see, e.g.: J. Am. Chem. Soc., 95, 278 (1973). See also Triethyl orthoacetate, L06004.