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

• ChemBase ID: 129001
• 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-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-penta-1,3-diene
• IUPAC Traditional name: 1,3-pentadiene (E)
• Synonyms: Penta-1,3-diene; Piperylene; 1,3-Pentadiene; Piperylene; 1,3-Pentadiene, mixture of cis and trans; trans-Piperylene; trans-1,3-Pentadiene; 1,3-戊二烯; 戊间二稀; 1,3-戊二烯，顺反异构体混合物; 反戊间二稀; 反-1,3-戊二烯

Database IDs

• CAS Number: 504-60-9; 2004-70-8
• EC Number: 217-909-5; 207-995-2
• MDL Number: MFCD00009295
• Beilstein Number: 1523659; 1523657
• PubChem SID: 24847043; 24887020; 24898576; 162223303
• PubChem CID: 62204
• Wikipedia Title: Piperylene

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

• Apperance: Colorless liquid
• Melting Point: -87 °C(lit.); -87°C
• Boiling Point: 42 °C(lit.); 42°C
• Flash Point: < -30 °C; -15 °C; -18.4 °F; -28 °C; 5 °F
• Density: 0.678 g/mL at 20 °C; 0.683 g/cm^3; 0.683 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.430; n20/D 1.430(lit.); n20/D 1.433(lit.)
• Vapor Pressure: 6.56 psi ( 20 °C)
• Vapor Density: 2.4 (vs air)

Safety Information

• RTECS: RZ2464000; RZ2465000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993; 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38-65; 11-65; R11 R36 R37 R38
• Safety Statements: 16-23-24/25-62; 16-23-26-36-62; S16 S26 S36 S37 S39
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• Explode Limits: 7 %
• GHS Hazard statements: H225-H304; H225-H304-H315-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338-P331; P210-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 2; UN 3295 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); 90%
• Grade: purum; technical grade
• Impurities: ≤2% cis-1,3-pentadiene
• Contains: ~0.1% 2,6-di-tert-butyl-4-methylphenol as stabilizer
• Linear Formula: CH2=CHCH=CHCH3; CH3CH=CHCH=CH2

DETAILS

Sigma Aldrich - P49856

Other Notes
Remainder cyclopentene

Sigma Aldrich - 111805

Packaging
1, 5 g in ampule
250 mg in ampule