hexa-1,3-diene

• ChemBase ID: 144937
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: CCC=CC=C
• Canonical SMILES: CCC=CC=C
• InChI: InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3
• InChIKey: AHAREKHAZNPPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexa-1,3-diene
• IUPAC Traditional name: 1,3-hexadiene
• Synonyms: 1,3-Hexadiene, mixture of cis and trans; 1,3-己二烯（顺反异构体混合物）

Database IDs

• CAS Number: 592-48-3
• EC Number: 209-759-4
• MDL Number: MFCD00009385
• PubChem SID: 24874619; 162239149
• PubChem CID: 11602

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4652283
• LogD (pH = 7.4): 2.4652283
• Log P: 2.4652283
• Molar Refractivity: 30.5689 cm^3
• Polarizability: 11.380313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-76 °C(lit.)
• Flash Point: -19 °C; -2.2 °F
• Density: 0.714 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2458
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2458 3/PG 2

Product Information

• Purity: 95%
• Linear Formula: C2H5CH=CHCH=CH2

DETAILS

Sigma Aldrich - 527408

Packaging
1, 5 g in ampule