1,1,3,3-tetramethoxypropane

• ChemBase ID: 76531
• Molecular Formular: C7H16O4
• Molecular Mass: 164.19954
• Monoisotopic Mass: 164.10485899
• SMILES: O(C(OC)CC(OC)OC)C
• Canonical SMILES: COC(CC(OC)OC)OC
• InChI: InChI=1S/C7H16O4/c1-8-6(9-2)5-7(10-3)11-4/h6-7H,5H2,1-4H3
• InChIKey: XHTYQFMRBQUCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,3-tetramethoxypropane
• IUPAC Traditional name: propane, 1,1,3,3-tetramethoxy-
• Synonyms: Malondialdehyde bis(dimethyl acetal); Malonaldehyde bis(dimethyl acetal); 1,1,3,3-Tetramethoxypropane; 1,1,3,3-Tetramethoxypropane; 丙二醛二甲缩醛; 1,1,3,3-四甲氧基丙烷

Database IDs

• CAS Number: 102-52-3
• EC Number: 203-037-2
• MDL Number: MFCD00008488
• Beilstein Number: 1700020
• PubChem SID: 24846664; 162041435
• PubChem CID: 66019

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3598044
• LogD (pH = 7.4): 0.3598044
• Log P: 0.3598044
• Molar Refractivity: 40.07 cm^3
• Polarizability: 16.45576 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182-183°C; 182-183°C; 183 °C(lit.); 183°C; 70-75 °C/15 mmHg(lit.)
• Flash Point: 129.2 °F; 54 °C; 54°C; 54°C(129°F)
• Density: 0.997; 0.997 g/ml; 0.997 g/mL at 25 °C(lit.)
• Refractive Index: 1.4070; n20/D 1.407; n20/D 1.407(lit.)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Flammable/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN3271
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10; R:10-36/37/38
• Safety Statements: 23-26-37; S:9-16-25-26-29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 128
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 97%; 98+%; 99%
• Grade: purum
• Linear Formula: (CH3O)2CHCH2CH(OCH3)2

DETAILS

MP Biomedicals - 02156812

1 ml = approx. 0.99 g

Sigma Aldrich - 108383

Packaging
100, 500 mL in glass bottle
4 L in glass bottle

REFERENCES

• Malonaldehyde source in the synthesis of a number of heterocyclic systems. For use in the synthesis of pyrimidine N-oxides, see: Tetrahedon Lett., 33, 2195 (1992). For conversion to malonaldehyde monoacetals, see: Liebigs Ann. Chem., 1045 (1989).