(1,2,3-13C3)prop-2-enal

• ChemBase ID: 136046
• Molecular Formular: C3H4O
• Molecular Mass: 59.04122451
• Monoisotopic Mass: 59.03627926
• SMILES: [13CH2]=[13CH][13CH]=O
• Canonical SMILES: [13CH2]=[13CH][13CH]=O
• InChI: InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2/i1+1,2+1,3+1
• InChIKey: HGINCPLSRVDWNT-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)prop-2-enal
• IUPAC Traditional name: (1,2,3-^1^3C₃)prop-2-enal
• Synonyms: 2-Propenal-13C3; Acrolein-13C3; 2-丙烯醛-13C3; 丙烯醛-13C3

Database IDs

• EC Number: 203-453-4
• MDL Number: MFCD08702850
• PubChem SID: 162230317
• PubChem CID: 71309562

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.37433103
• LogD (pH = 7.4): 0.37433103
• Log P: 0.37433103
• Molar Refractivity: 16.366 cm^3
• Polarizability: 6.085805 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -87 °C(lit.)
• Boiling Point: 53 °C(lit.)
• Density: 0.883 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Highly toxic (T+)
• UN Number: 1092
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11-24/25-26-34-50
• Safety Statements: 23-26-28-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H330-H400
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1092 6.1/PG 1

Product Information

• Purity: 90% (CP)
• Isotopic Purity: 99 atom % 13C
• Impurities: ≤10% water
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 59.01 by atom % calculation
• Linear Formula: H213C=13CH13CHO

DETAILS

Sigma Aldrich - 606448

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.