2-methylprop-2-enal

• ChemBase ID: 104302
• Molecular Formular: C4H6O
• Molecular Mass: 70.08984
• Monoisotopic Mass: 70.04186481
• SMILES: CC(=C)C=O
• Canonical SMILES: CC(=C)C=O
• InChI: InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3
• InChIKey: STNJBCKSHOAVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylprop-2-enal
• IUPAC Traditional name: methacrolein
• Synonyms: 2-Methyl-2-propenal; 2-Methylacrolein; 2-Methylenepropanal; 2-Methylpropenal; Methacrylic Aldehyde; Methylacrolein; Methylacrylaldehyde; NSC 8260; α-Methacrolein; α-Methylacrolein; α-Methylacrylaldehyde; Methacrolein; Methacrylaldehyde; METHACROLEIN; Methacrolein; Isobutenal; 异丁烯醛; 2-甲基丙烯醛; 甲基丙烯醛

Database IDs

• CAS Number: 78-85-3
• EC Number: 201-150-1
• MDL Number: MFCD00006974
• Beilstein Number: 1209258
• PubChem SID: 162091517; 24848091
• PubChem CID: 6562
• Chemspider ID: 6314
• Wikipedia Title: Methacrolein

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.76988155
• LogD (pH = 7.4): 0.76988155
• Log P: 0.76988155
• Molar Refractivity: 20.7231 cm^3
• Polarizability: 7.9271245 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -81 °C(lit.); -81°C; -81 °C; -81°C
• Boiling Point: 68-70 °C(lit.); 69°C; 69 °C; 69-70°C
• Flash Point: -15°C; -15°C(5°F)
• Density: 0.847; 0.847 g/cm3; 0.847 g/ml; 0.85 g/mL at 25 °C(lit.)
• Refractive Index: 1.4160; n20/D 1.416(lit.)
• Vapor Pressure: 120 mm Hg at 20 °C; 121 mmHg ( 20 °C); 13.44 psi ( 55 °C); 5.35 psi ( 20 °C)
• Vapor Density: 2.4 (vs air)

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen, Protect from light
• Storage Warning: Light Sensitive
• RTECS: OZ2625000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2396; UN2396
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 2; II
• Australian Hazchem: 3WE
• Risk Statements: 11-23/24/25-34; 11-24/25-34; R:11-25-27-36/37
• Safety Statements: 16-26-36/37/39-45; 9-16-26-36/37/39-45; S:16-28-29-36/37/39-45
• EU Classification: FT1
• EU Hazard Identification Number: 6.1A
• Emergency Response Guidebook(ERG) Number: 131p
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300-H310-H330-H314-H318; H225-H301-H311-H314
• GHS Precautionary statements: P210-P280-P301 + P310-P305 + P351 + P338-P310; P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2396 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 95%; 96%, stab. with ca 1000 ppm hydroquinone
• Linear Formula: H2C=C(CH3)CHO

DETAILS

MP Biomedicals - 02155377

(Methacrylaldehyde) Purity: >95% 1 ml = approx. 0.85 g

Sigma Aldrich - 133035

General description
Inhibited
Packaging
25 mL in Sure/Seal™
5 mL in glass bottle

Toronto Research Chemicals - M258805

An unsaturated aldehyde used in the manufacture of polymers and synthetic resin. Cancer studies revealed consumption and release of this volatile organic compound in human small cell lung cancer line, a potential cancer biomarker.

REFERENCES

• Sponring, A. et al.: Cancer Biomarkers, 7, 153 (2010)
• Ligor, M. et al.; Clin. Chem. Lab. Med., 47, 550 92009);