2-oxopropanal

• ChemBase ID: 3248
• Molecular Formular: C3H4O2
• Molecular Mass: 72.06266
• Monoisotopic Mass: 72.02112937
• SMILES: CC(=O)C=O
• Canonical SMILES: O=CC(=O)C
• InChI: InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
• InChIKey: AIJULSRZWUXGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxopropanal
• IUPAC Traditional name: pyruvoyl group; methylglyoxal
• Synonyms: Pyruvoyl Group; Methylglyoxal solution; Pyruvaldehyde solution; Pyruvic aldehyde; Pyruvic aldehyde; PYRUVIC ALDEHYDE; Methylglyoxal solution; Pyruvaldehyde; METHYLGLYOXAL; METHYL GLYOXAL, 30% SOLUTION IN WATER; 2-Oxopropanal; Acetylformaldehyde; Methylglyoxal; Pyruvaldehyde, 40% in water; 甲基乙二醛 溶液; 丙酮醛 溶液; 丙酮醛; 2-氧代丙醛; 丙酮醛; 甲基乙二醛 溶液

Database IDs

• CAS Number: 78-98-8
• EC Number: 201-164-8
• MDL Number: MFCD00006960
• Beilstein Number: 906750
• Merck Index: 146081
• PubChem SID: 24896540; 160966690; 24885071; 24901425; 46509036
• PubChem CID: 880
• CHEBI ID: 17158
• CHEMBL: 170721
• Chemspider ID: 857
• DrugBank ID: DB03587
• FEMA ID: 2969
• KEGG ID: C00546
• MeSH Name: Methylglyoxal
• Unique Ingredient Identifier: 722KLD7415
• Wikipedia Title: Methylglyoxal
• Council of Europe Number: 105
• Flavis Number: 7.001

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.381937
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19595048
• LogD (pH = 7.4): 0.19595048
• Log P: 0.19595048
• Molar Refractivity: 17.0511 cm^3
• Polarizability: 6.4667625 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.38
• LOG S: 0.4
• Solubility (Water): 1.80e+02 g/l

PROPERTIES

Physical Property

• Melting Point: -20°C
• Flash Point: >71°C
• Density: 1.17 g/mL at 25 °C(lit.); 1.178 g/ml; 1.178 g/mL at 25 °C; 1.18; 1.19 g/mL at 20 °C; 1.2
• Refractive Index: 1.178; 1.4050; n20/D 1.41; n20/D 1.4209
• Organoleptic: caramel

Safety Information

• Storage Condition: 2-8°C, Desiccate
• Storage Warning: Air Sensitive; Harmful/Irritant/Mutagenic/Store under Argon/Keep Cold
• RTECS: UZ0700000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-35; 22-36; 22-36/37/38-68; R:22-36
• Safety Statements: 23-26-36/37; 26; 26-36/37/39-45; S:26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H301-H315-H319-H335-H341; H314; H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338-P310; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 35-45% w/w aq. soln; 98%
• Concentration: ~40% in H2O; 40 wt. % in H2O
• Grade: Halal; NI; technical
• Linear Formula: CH3COCHO

DETAILS

MP Biomedicals - 05205387

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155558

(Pyruvaldehyde; Acetylformaldehyde) Approx. 40% aqueous solution. 1 ml = approx. 1.17 g

DrugBank - DB03587

• Drug Groups: experimental
• Description: An organic compound used often as a reagent in organic synthesis, as a flavoring agent, and in tanning. It has been demonstrated as an intermediate in the metabolism of acetone and its derivatives in isolated cell preparations, in various culture media, and in vivo in certain animals. [PubChem]

Sigma Aldrich - W296902

Packaging
1 kg in glass bottle
1 sample in glass bottle
10 kg in poly drum
100, 500 g in glass bottle