2,2-diethoxypropane

• ChemBase ID: 138399
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: CCOC(C)(C)OCC
• Canonical SMILES: CCOC(OCC)(C)C
• InChI: InChI=1S/C7H16O2/c1-5-8-7(3,4)9-6-2/h5-6H2,1-4H3
• InChIKey: FGQLGYBGTRHODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethoxypropane
• IUPAC Traditional name: 2,2-diethoxypropane
• Synonyms: Acetone diethyl acetal; 2,2-Diethoxypropane; 二乙醇缩丙酮; 2,2-二乙氧基丙烷

Database IDs

• CAS Number: 126-84-1
• EC Number: 204-808-6
• MDL Number: MFCD00009224
• PubChem SID: 24873922; 162232655
• PubChem CID: 31361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3788863
• LogD (pH = 7.4): 1.3788863
• Log P: 1.3788863
• Molar Refractivity: 38.2268 cm^3
• Polarizability: 15.006608 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117 °C(lit.)
• Flash Point: 46.4 °F; 8 °C
• Density: 0.82 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.389(lit.)

Safety Information

• RTECS: AL4900000
• European Hazard Symbols: Flammable (F)
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-29-33
• 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 3271 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 85%; 97%
• Grade: technical grade
• Linear Formula: (CH3)2C(OC2H5)2

DETAILS

Sigma Aldrich - 519618

Packaging
5, 25 g in glass bottle