ethyl 3,3-diethoxypropanoate

• ChemBase ID: 69517
• Molecular Formular: C9H18O4
• Molecular Mass: 190.23682
• Monoisotopic Mass: 190.12050906
• SMILES: C(=O)(CC(OCC)OCC)OCC
• Canonical SMILES: CCOC(=O)CC(OCC)OCC
• InChI: InChI=1S/C9H18O4/c1-4-11-8(10)7-9(12-5-2)13-6-3/h9H,4-7H2,1-3H3
• InChIKey: SIALOQYKFQEKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3-diethoxypropanoate
• IUPAC Traditional name: ethyl 3,3-diethoxypropanoate
• Synonyms: Malonaldehydic acid ethyl ester diethylacetal; Ethyl 3,3-diethoxypropionate; Ethyl 3,3-diethoxypropanoate; Ethyl 3,3-diethoxypropionate; 3,3-Diethoxypropionic acid ethyl ester; Malonaldehydic acid diethyl acetal ethyl ester; Ethyl3,3-diethoxypropionate; 丙醛酸乙酯二乙缩醛; 3,3-二乙氧基丙酸乙酯

Database IDs

• CAS Number: 10601-80-6
• EC Number: 234-223-1
• MDL Number: MFCD00009865
• Beilstein Number: 1772110
• PubChem SID: 162035243; 24865937
• PubChem CID: 66389

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3347659
• LogD (pH = 7.4): 1.3347659
• Log P: 1.3347659
• Molar Refractivity: 48.5925 cm^3
• Polarizability: 19.50232 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-93 °C/13 mmHg(lit.); 92-93°C/13mm
• Flash Point: 183.2 °F; 84 °C; 93°C(199°F)
• Density: 0.978; 0.978 g/mL at 25 °C(lit.)
• Refractive Index: 1.4120; n20/D 1.411(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 90%; 95+%; 96%; 97%; 98%
• Grade: technical grade
• Linear Formula: (C2H5O)2CHCH2CO2C2H5

DETAILS

Sigma Aldrich - 414476

Packaging
10, 50 mL in glass bottle