2-methylidenebutanal

• ChemBase ID: 138610
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: CCC(=C)C=O
• Canonical SMILES: CCC(=C)C=O
• InChI: InChI=1S/C5H8O/c1-3-5(2)4-6/h4H,2-3H2,1H3
• InChIKey: GMLDCZYTIPCVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylidenebutanal
• IUPAC Traditional name: 2-ethylpropenal
• Synonyms: 2-Ethylpropenal; 2-Methylenebutyraldehyde; 2-Ethylacrolein; 2-甲基烯丁醛; 2-乙基丙烯醛

Database IDs

• CAS Number: 922-63-4
• EC Number: 213-079-3
• MDL Number: MFCD00010129
• Beilstein Number: 1098378
• PubChem SID: 162232863; 24855507
• PubChem CID: 70203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2144502
• LogD (pH = 7.4): 1.2144502
• Log P: 1.2144502
• Molar Refractivity: 25.3241 cm^3
• Polarizability: 9.770434 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-93 °C(lit.); 92-93°C
• Flash Point: 1 °C; 1°C(34°F); 33.8 °F
• Density: 0.859; 0.859 g/mL at 25 °C(lit.)
• Refractive Index: 1.4245; n20/D 1.425(lit.)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: ES3480000
• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 3384; UN1992
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 1; II
• Risk Statements: 11-20/21/22; 11-23-36/37/38-68
• Safety Statements: 16-26-28-36/37/39; 16-26-33-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H330; H225-H330-H315-H319-H335-H341
• GHS Precautionary statements: P210-P260-P280-P284-P310; P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-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 3384 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: 85%; tech. 90%, stab. with 50ppm hydroquinone
• Grade: technical grade
• Contains: hydroquinone as stabilizer
• Linear Formula: CH2=C(CH2CH3)CHO

DETAILS

Sigma Aldrich - 256145

Packaging
5 g in glass bottle