pent-4-en-1-amine

• ChemBase ID: 118538
• Molecular Formular: C5H11N
• Molecular Mass: 85.14754
• Monoisotopic Mass: 85.08914936
• SMILES: C(=C)CCCN
• Canonical SMILES: NCCCC=C
• InChI: InChI=1S/C5H11N/c1-2-3-4-5-6/h2H,1,3-6H2
• InChIKey: UVBBCQLPTZEDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-en-1-amine
• IUPAC Traditional name: allylethylamine; pent-4-en-1-amine
• Synonyms: pent-4-en-1-amine hydrochloride; Pent-4-enylamine; 4-Pentenylamine; 1-Amino-4-pentene; 4-Penten-1-ylamine; 4-Pentenamine; 5-Aminopent-1-ene; 4-Penten-1-amine

Database IDs

• CAS Number: 22537-07-1
• MDL Number: MFCD08437626
• PubChem SID: 162098484
• PubChem CID: 533854

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1847756
• LogD (pH = 7.4): -1.7594507
• Log P: 0.83902085
• Molar Refractivity: 28.4375 cm^3
• Polarizability: 11.2655945 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.566

Product Information

• Purity: 95+%
• Salt Data: HCl

DETAILS

Toronto Research Chemicals - P227400

In the presence of sugars, lysine, similarly to asparagine and phenylalanine, can undergo carbonyl-assisted decarboxylative deamination reaction to generate pent-4-en-1-amine, the counterpart of acrylamide.

REFERENCES

• Stadler, R., et al.: Chem. Res. Toxicol., 16, 1242 (2003)
• Stadler, R., et al.: J. Agric. Food Chem., 52, 5550 (2003)