pent-4-yn-1-amine

• ChemBase ID: 117116
• Molecular Formular: C5H9N
• Molecular Mass: 83.13166
• Monoisotopic Mass: 83.07349929
• SMILES: C(#C)CCCN
• Canonical SMILES: NCCCC#C
• InChI: InChI=1S/C5H9N/c1-2-3-4-5-6/h1H,3-6H2
• InChIKey: LMDDPGHBJXJGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-yn-1-amine
• IUPAC Traditional name: pent-4-yn-1-amine
• Synonyms: pent-4-yn-1-amine hydrochloride; 1-Amino-4-pentyne; 4-Pentynylamine; 5-Amino-1-pentyne; 4-Pentyn-1-amine; pent-4-yn-1-amine

Database IDs

• CAS Number: 15252-44-5
• MDL Number: MFCD09923611
• Beilstein Number: 2232239
• PubChem SID: 162107111
• PubChem CID: 641001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6875315
• LogD (pH = 7.4): -2.250562
• Log P: 0.33585405
• Molar Refractivity: 26.855 cm^3
• Polarizability: 10.386352 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 10 - 15 °C; 50 - 59 °F
• Density: 0.859 g/mL at 20 °C
• Partition Coefficient: 0.21
• Hydrophobicity(logP): 0.244

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• German water hazard class: 3
• Risk Statements: 11-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (NT); 95%
• Salt Data: HCl
• Linear Formula: H2NCH2CH2C≡CH

DETAILS

Sigma Aldrich - 779407

Packaging
500 mg in glass bottle