1,1,3-triethoxypropane

• ChemBase ID: 142134
• Molecular Formular: C9H20O3
• Molecular Mass: 176.2533
• Monoisotopic Mass: 176.1412445
• SMILES: CCOCCC(OCC)OCC
• Canonical SMILES: CCOCCC(OCC)OCC
• InChI: InChI=1S/C9H20O3/c1-4-10-8-7-9(11-5-2)12-6-3/h9H,4-8H2,1-3H3
• InChIKey: LGICWIVABSMSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-triethoxypropane
• IUPAC Traditional name: propane, 1,3,3-triethoxy-
• Synonyms: 3-Ethoxypropanal diethyl acetal; 3-Ethoxypropionaldehyde diethyl acetal; 1,1,3-Triethoxypropane; 1,1,3-Triethoxypropane; 3-Ethoxypropionaldehyde diethyl acetal; 1,1,3-三乙氧基丙烷; 1,1,3-三乙氧基丙烷; 3-乙氧基丙醛二乙基乙缩醛

Database IDs

• CAS Number: 7789-92-6
• EC Number: 232-193-4
• MDL Number: MFCD00009241
• Beilstein Number: 1098506
• PubChem SID: 162236364; 24894648
• PubChem CID: 24624
• Flavis Number: 6.097

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6972035
• LogD (pH = 7.4): 1.6972035
• Log P: 1.6972035
• Molar Refractivity: 48.5347 cm^3
• Polarizability: 19.390432 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 184-186 °C(lit.); 184-186°C
• Flash Point: 127.4 °F; 53 °C; 53°C(127°F)
• Density: 0.898; 0.898 g/mL at 25 °C(lit.)
• Refractive Index: 1.4060; n20/D 1.406(lit.)

Safety Information

• RTECS: TZ9450000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3271; UN3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22
• Safety Statements: 16-36; 23-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302; H301-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-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 3271 3/PG 3

Product Information

• Purity: 95%; 98+%
• Linear Formula: C2H5OCH2CH2CH(OC2H5)2

DETAILS

Sigma Aldrich - W507725

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - E7509

Packaging
25, 100 g in glass bottle