(3Z)-penta-1,3-diene

• ChemBase ID: 137695
• Molecular Formular: C5H8
• Molecular Mass: 68.11702
• Monoisotopic Mass: 68.06260026
• SMILES: C(=C\C=C)\C
• Canonical SMILES: C/C=C\C=C
• InChI: InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4-
• InChIKey: PMJHHCWVYXUKFD-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-penta-1,3-diene
• IUPAC Traditional name: 1,3-pentadiene (Z)
• Synonyms: cis-Piperylene; cis-1,3-Pentadiene; 顺戊间二烯; 顺式-1,3-戊二烯

Database IDs

• CAS Number: 1574-41-0
• EC Number: 216-401-0
• MDL Number: MFCD00063977
• Beilstein Number: 1523658
• PubChem SID: 162231957
• PubChem CID: 643785

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0206597
• LogD (pH = 7.4): 2.0206597
• Log P: 2.0206597
• Molar Refractivity: 25.9679 cm^3
• Polarizability: 9.536034 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -141 °C(lit.)
• Boiling Point: 44 °C(lit.)
• Flash Point: -15 °C; 5 °F
• Density: 0.691 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.437(lit.)
• Vapor Pressure: 6.58 psi ( 20 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-65
• Safety Statements: 16-62
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-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 2

Product Information

• Purity: 98%
• Linear Formula: CH3CH=CHCH=CH2