1,1-diethoxypropane

• ChemBase ID: 146130
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: CCC(OCC)OCC
• Canonical SMILES: CCC(OCC)OCC
• InChI: InChI=1S/C7H16O2/c1-4-7(8-5-2)9-6-3/h7H,4-6H2,1-3H3
• InChIKey: MBNMGGKBGCIEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxypropane
• IUPAC Traditional name: propane, 1,1-diethoxy-
• Synonyms: 1,1-diethoxypropane; 1,1-Diethoxypropane; Propionaldehyde diethyl acetal; 1,1-二乙氧基丙烷; 丙醛二乙基乙缩醛

Database IDs

• CAS Number: 4744-08-5
• EC Number: 225-257-8
• MDL Number: MFCD00009245
• Beilstein Number: 1697731
• PubChem SID: 162240329; 24887917; 24850609
• PubChem CID: 20858

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7676967
• LogD (pH = 7.4): 1.7676967
• Log P: 1.7676967
• Molar Refractivity: 37.6738 cm^3
• Polarizability: 15.006608 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122.8 °C(lit.)
• Flash Point: 12 °C; 53.6 °F
• Density: 0.815 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.389; n20/D 1.389(lit.)
• Hydrophobicity(logP): 1.462

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-23
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 2

Product Information

• Purity: ≥95.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: CH3CH2CH(OC2H5)2

DETAILS

Sigma Aldrich - 176958

Packaging
50 g in glass bottle