3-ethoxy-2-methylprop-2-enal

• ChemBase ID: 147512
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CCO/C=C(\C)/C=O
• Canonical SMILES: C/C(=C\OCC)/C=O
• InChI: InChI=1S/C6H10O2/c1-3-8-5-6(2)4-7/h4-5H,3H2,1-2H3
• InChIKey: KDOAHVPFGIYCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2-methylprop-2-enal
• IUPAC Traditional name: 3-ethoxy-2-methylprop-2-enal
• Synonyms: 3-Ethoxy-2-methylpropenal; 3-Ethoxymethacrolein; 3-乙氧基-2-甲基丙烯醛; 3-乙氧基异丁烯醛

Database IDs

• CAS Number: 42588-57-8
• EC Number: 255-899-4
• MDL Number: MFCD00006975
• PubChem SID: 24853909; 162241700
• PubChem CID: 3084868

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6491044
• LogD (pH = 7.4): 0.6491044
• Log P: 0.6491044
• Molar Refractivity: 32.2006 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Physical Property

• Boiling Point: 78-81 °C/14 mmHg(lit.)
• Flash Point: 170.6 °F; 77 °C
• Density: 0.96 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4792(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Linear Formula: C2H5OCH=C(CH3)CHO

DETAILS

Sigma Aldrich - 232548

Packaging
1, 10 g in glass bottle