hexa-1,4-diene

• ChemBase ID: 112206
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: C/C=C/CC=C
• Canonical SMILES: C=CC/C=C/C
• InChI: InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3
• InChIKey: PRBHEGAFLDMLAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexa-1,4-diene; (4E)-hexa-1,4-diene
• IUPAC Traditional name: 1,4-hexadiene; trans-1,4-hexadiene
• Synonyms: 1,4-HEXADIENE,Cis-TRANS; 1,4-Hexadiene, cis + trans; 1,4-Hexadiene, mixture of cis and trans; 1,4-己二烯,顺式+反式; 1,4-己二烯（顺反异构体混合物）

Database IDs

• CAS Number: 592-45-0
• EC Number: 209-756-8
• MDL Number: MFCD00009298
• Beilstein Number: 1731889
• PubChem SID: 162097355; 24847887
• PubChem CID: 5365552

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: 64-66 °C(lit.); 64-66°C
• Flash Point: -14.8 °F; -26 °C; -26°C(-15°F)
• Density: 0.71 g/mL at 25 °C(lit.); 0.710
• Refractive Index: 1.4110; n20/D 1.411(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• UN Number: 2458; UN2458
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38; 11-36/37/38-65
• Safety Statements: 16-26-36/37/39; 9-16-26-29-33-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H319-H335; H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; 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), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2458 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Linear Formula: CH3CH=CHCH2CH=CH2

DETAILS

MP Biomedicals - 05222911

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 129186

Packaging
5 g in ampule