propanal

• ChemBase ID: 78103
• Molecular Formular: C3H6O
• Molecular Mass: 58.07914
• Monoisotopic Mass: 58.04186481
• SMILES: O=CCC
• Canonical SMILES: CCC=O
• InChI: InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
• InChIKey: NBBJYMSMWIIQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propanal
• IUPAC Systematic name: Propionaldehyde
• IUPAC Traditional name: propionaldehyde
• Synonyms: Methylacetaldehyde; propionic aldehyde; propaldehyde; Propionaldehyde; Propionaldehyde; Propanal; PROPIONALDEHYDE, CERTIFIED GRADE; PROPIONALDEHYDE; Propanal; 正丙醛; 丙醛; 丙醛

Database IDs

• CAS Number: 123-38-6
• EC Number: 204-623-0
• MDL Number: MFCD00007020
• Beilstein Number: 506010
• Merck Index: 147823
• PubChem SID: 24901394; 24887915; 24878302; 162042925
• PubChem CID: 527
• CHEBI ID: 17153
• CHEMBL: 275626
• Chemspider ID: 512
• FEMA ID: 2923
• Unique Ingredient Identifier: AMJ2B4M67V
• Wikipedia Title: Propionaldehyde
• Council of Europe Number: 90
• Flavis Number: 5.002

CALCULATED PROPERTIES

• Acid pKa: 17.32236
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.3185739
• LogD (pH = 7.4): 0.3185739
• Log P: 0.3185739
• Molar Refractivity: 16.3452 cm^3
• Polarizability: 6.329682 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 20 g/100 mL in water
• Apperance: Colorless liquid; Pungent, marty odor
• Melting Point: -80 °C; -80°C; -81 °C(lit.); -81°C; -81°C
• Boiling Point: 46 - 50°C; 46-50 °C(lit.); 46-50°C; 47-49°C; 48 °C at 1013 hPa; 48°C
• Flash Point: -16 °F; -26 °C; -27 °C; -40 °C (closed cup and DIN 51755); -40 °C; -40 °F; -40°C; -40°C(-40°F)
• Auto Ignition Point: 175 - 190 °C (DIN 51794); 175 °C; 404 °F
• Density: .798 g/cm^3 at 20 °C; 0.798 g/ml; 0.805 g/mL at 25 °C(lit.); 0.81; 0.81 g cm^-3
• Refractive Index: 1.3620; n/D 1.360-1.368; n20/D 1.362; n20/D 1.362(lit.)
• Vapor Pressure: 18.77 psi ( 55 °C); 343 hPa at 20 °C; 4.89 psi ( 20 °C)
• Vapor Density: 2 (vs air)
• Viscosity: 0.6 cP at 20 °C
• Organoleptic: almond; apple; banana; cheese; chocolate; grape; musty; wine-like; ethereal; meaty; vegetable

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Air Sensitive; Highly Flammable/Irritant/Stench/Keep Cold
• RTECS: UE0350000
• European Hazard Symbols: Flammable (F); Highly flammable (F); Irritant (Xi); Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 1275; UN1275
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Australian Hazchem: 2YE
• Risk Statements: 11-36/37/38; R:11-22-36/37/38; R:11-36/37/38; R11, R36/37/38
• Safety Statements: 9-16-29; S:9-16-29; S:9-16-29-45; S9, S16, S29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• NFPA704:
  

  3

  2

  2
• Explode Limits: 17 %, 26 °F; 2.6 %, 31 °F
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-P273-P403
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1275 3/PG 2
• Storage Temperature: 2-8°C
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96.0% (GC); ≥97%; 97%
• Grade: Kosher; NI; purum; reagent grade
• Impurities: ≤2% propionic acid
• Linear Formula: CH3CH2CHO

DETAILS

MP Biomedicals - 05218182

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156399

1 ml = approx. 0.81 g

Sigma Aldrich - P51451

Packaging
2L unit packaged in poly-coated bottle

Sigma Aldrich - W292303

Biochem/physiol Actions
Taste at 5-10 ppm
General description
Natural Occurrence: Apple, banana, blue cheese, cauliflower, cooked pork, grape brandy, potato chips, sake, tea, whiskey and wine.
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8, 20 kg in comp drum

Sigma Aldrich - 538124

Packaging
1 L in glass bottle
250 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 538124.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.