hexa-1,5-diene

• ChemBase ID: 140128
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: C=CCCC=C
• Canonical SMILES: C=CCCC=C
• InChI: InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2
• InChIKey: PYGSKMBEVAICCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexa-1,5-diene
• IUPAC Traditional name: 1,5-hexadiene
• Synonyms: 1,5-Hexadiene; Biallyl; Diallyl; 1,5-己二烯

Database IDs

• CAS Number: 592-42-7
• EC Number: 209-754-7
• MDL Number: MFCD00008666
• Beilstein Number: 1731106
• PubChem SID: 162234372; 24847866; 24874410
• PubChem CID: 11598

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.523162
• LogD (pH = 7.4): 2.523162
• Log P: 2.523162
• Molar Refractivity: 29.4964 cm^3
• Polarizability: 11.380313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -141 °C(lit.); -141°C
• Boiling Point: 58-60°C; 60 °C(lit.)
• Flash Point: -16.6 °F; -27 °C; -27°C(-16°F)
• Density: 0.692; 0.692 g/mL at 25 °C(lit.)
• Refractive Index: 1.4040; n20/D 1.404(lit.); n20/D 1.405
• Vapor Pressure: 367 mmHg ( 37.7 °C)

Safety Information

• RTECS: MM1997800
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 2458; UN2458
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38-65; 11-36/37-65
• Safety Statements: 16-62; 7/9-16-26-29-33-36-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H319-H335; H225-H304-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338-P331; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2458 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: H2C=CHCH2CH2CH=CH2

DETAILS

Sigma Aldrich - 128554

Packaging
25, 100 g in ampule