penta-1,4-diene

• ChemBase ID: 145575
• Molecular Formular: C5H8
• Molecular Mass: 68.11702
• Monoisotopic Mass: 68.06260026
• SMILES: C=CCC=C
• Canonical SMILES: C=CCC=C
• InChI: InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2
• InChIKey: QYZLKGVUSQXAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: penta-1,4-diene
• IUPAC Traditional name: 1,4-pentadiene
• Synonyms: 1,4-Pentadiene; 1,4-戊二烯

Database IDs

• CAS Number: 591-93-5
• EC Number: 209-736-9
• MDL Number: MFCD00008665
• Beilstein Number: 1696934
• PubChem SID: 162239780; 24898557; 24887021
• PubChem CID: 11587

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0785933
• LogD (pH = 7.4): 2.0785933
• Log P: 2.0785933
• Molar Refractivity: 24.8954 cm^3
• Polarizability: 9.536034 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -148 °C(lit.)
• Boiling Point: 26 °C(lit.)
• Flash Point: -20 °C; -4 °F
• Density: 0.659 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.389; n20/D 1.389(lit.)
• Vapor Pressure: 11.91 psi ( 20 °C)

Safety Information

• European Hazard Symbols: Highly flammable (F+); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 12-65
• Safety Statements: 16-23-62
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H304
• GHS Precautionary statements: P210-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3295 3/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: puriss.
• Linear Formula: CH2=CHCH2CH=CH

DETAILS

Sigma Aldrich - P4607

Packaging
1, 5 g in ampule