1,1,3-trimethoxypropane

• ChemBase ID: 111890
• Molecular Formular: C6H14O3
• Molecular Mass: 134.17356
• Monoisotopic Mass: 134.09429431
• SMILES: COCCC(OC)OC
• Canonical SMILES: COCCC(OC)OC
• InChI: InChI=1S/C6H14O3/c1-7-5-4-6(8-2)9-3/h6H,4-5H2,1-3H3
• InChIKey: FKZYYYDRLJCHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-trimethoxypropane
• IUPAC Traditional name: 1,1,3-trimethoxypropane
• Synonyms: β-METHOXYPROPIONALDEHYDE DIMETHYL ACETAL; 3-Methoxypropionaldehyde dimethyl acetal; 1,1,3-Trimethoxypropane; 3-甲氧基丙醛二甲基缩醛; 1,1,3-三甲氧基丙烷

Database IDs

• CAS Number: 14315-97-0
• MDL Number: MFCD00008490
• PubChem SID: 162097129; 24854697
• PubChem CID: 84348

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6267796
• LogD (pH = 7.4): 0.6267796
• Log P: 0.6267796
• Molar Refractivity: 34.2889 cm^3
• Polarizability: 13.889778 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45-46 °C/17 mmHg(lit.); 45-46°C/17mm
• Flash Point: 105.8 °F; 40°C(105°F); 41 °C
• Density: 0.942; 0.942 g/mL at 25 °C(lit.)
• Refractive Index: 1.4000; n20/D 1.4(lit.)

Safety Information

• RTECS: TZ9560000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 3271; UN3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22; 10-36/37/38
• Safety Statements: 16-26-36/37/39; 36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H301-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3271 3/PG 3

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3OCH2CH2CH(OCH3)2

DETAILS

MP Biomedicals - 05221577

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 244708

Packaging
25 g in glass bottle