hexa-1,3,5-triene

• ChemBase ID: 136774
• Molecular Formular: C6H8
• Molecular Mass: 80.12772
• Monoisotopic Mass: 80.06260026
• SMILES: C=C/C=C/C=C
• Canonical SMILES: C=C/C=C/C=C
• InChI: InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2
• InChIKey: AFVDZBIIBXWASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexa-1,3,5-triene
• IUPAC Traditional name: 1,3,5-hexatriene
• Synonyms: 1,3,5-Hexatriene

Database IDs

• CAS Number: 2235-12-3
• EC Number: 218-789-7
• MDL Number: MFCD00008661
• Beilstein Number: 1730999
• PubChem SID: 162231043
• PubChem CID: 5367417

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1612403
• LogD (pH = 7.4): 2.1612403
• Log P: 2.1612403
• Molar Refractivity: 30.613 cm^3
• Polarizability: 11.160582 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-79 °C(lit.)
• Flash Point: 100.4 °F; 38 °C
• Density: 0.737 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.511(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36-65
• Safety Statements: 26-36-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H304-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338-P331
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: H2C=CHCH=CHCH=CH2