octa-1,7-diene

• ChemBase ID: 111843
• Molecular Formular: C8H14
• Molecular Mass: 110.19676
• Monoisotopic Mass: 110.10955045
• SMILES: C=CCCCCC=C
• Canonical SMILES: C=CCCCCC=C
• InChI: InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2
• InChIKey: XWJBRBSPAODJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octa-1,7-diene
• IUPAC Traditional name: 1,7-octadiene
• Synonyms: 1,7-OCTADIENE; 1,7-Octadiene; 1,7-辛二烯

Database IDs

• CAS Number: 3710-30-3
• EC Number: 223-054-9
• MDL Number: MFCD00008668
• Beilstein Number: 605288
• PubChem SID: 24897962; 24886725; 162097250
• PubChem CID: 19460

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4122992
• LogD (pH = 7.4): 3.4122992
• Log P: 3.4122992
• Molar Refractivity: 38.6984 cm^3
• Polarizability: 15.07101 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-70°C
• Boiling Point: 114-121 °C(lit.); 118-120°C
• Flash Point: 10 °C; 5°C(41°F); 50 °F
• Density: 0.735; 0.746 g/mL at 25 °C(lit.)
• Refractive Index: 1.4220; n20/D 1.422(lit.); n20/D 1.423

Safety Information

• RTECS: RG5250000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 2309; UN2309
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-52/53-65
• Safety Statements: 16-61-62; 9-16-29-33-61-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H402-H412; H225-H304-H412
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P273-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 2309 3/PG 2

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Contains: ~0.05% 4-tert-butylcatechol as stabilizer
• Linear Formula: CH2=CH(CH2)4CH=CH2

DETAILS

MP Biomedicals - 05221300

MP Biomedicals Rare Chemical collection

Sigma Aldrich - O2501

Packaging
5, 100 g in glass bottle
Application
1,7-Octadiene has been used in a study to assess the structure and reaction rate in olefin ring-closing metathesis of a series of simple dienes. 1 It has also been used in a study to investigate micropatterned surfaces prepared by plasma polymerization. 2
General description
1,7-Octadiene can serve as a crosslinker and source of ethylene for a variant of Mori’s conditions in CEYM-related reactions. 3