pyrrolidine-1-carbaldehyde

• ChemBase ID: 148069
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C1CCN(C1)C=O
• Canonical SMILES: O=CN1CCCC1
• InChI: InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2
• InChIKey: AGRIQBHIKABLPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-1-carbaldehyde
• IUPAC Traditional name: N-formylpyrrolidine
• Synonyms: Pyrrolidine-1-carboxaldehyde; 1-Formylpyrrolidine; 吡咯烷-1-羧醛; 1-甲酰吡咯烷

Database IDs

• CAS Number: 3760-54-1
• EC Number: 223-175-7
• MDL Number: MFCD00003169
• Beilstein Number: 106540
• PubChem SID: 24871352; 24850163; 162242247
• PubChem CID: 77372

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.22583811
• LogD (pH = 7.4): -0.22583744
• Log P: -0.22583744
• Molar Refractivity: 27.3098 cm^3
• Polarizability: 10.429774 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-94 °C/15 mmHg(lit.)
• Flash Point: 203 °F; 95 °C
• Density: 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.); n20/D 1.480

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C5H9NO

DETAILS

Sigma Aldrich - 166391

Packaging
25 g in glass bottle