(4Z)-hexa-1,4-diene

• ChemBase ID: 152146
• 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/b6-4-
• InChIKey: PRBHEGAFLDMLAL-XQRVVYSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-hexa-1,4-diene
• IUPAC Traditional name: (4Z)-hexa-1,4-diene
• Synonyms: cis-1,4-Hexadiene; (Z)-1,4-己二烯

Database IDs

• CAS Number: 7318-67-4
• EC Number: 230-783-6
• MDL Number: MFCD00066517
• Beilstein Number: 1839519
• PubChem SID: 162246291; 24874405
• PubChem CID: 5365553

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: 65-66 °C(lit.)
• Flash Point: -46 °C; -50.8 °F
• Density: 0.707 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.415

Safety Information

• RTECS: MM1997000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2458
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-65
• Safety Statements: 16-62
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H304
• GHS Precautionary statements: P210-P301 + P310-P331
• 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: ≥99.0%
• Empirical Formula (Hill Notation): C6H10

DETAILS

Sigma Aldrich - 52435

Packaging
5 mL in glass bottle