oct-3-ene

• ChemBase ID: 112501
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CCCC/C=C/CC
• Canonical SMILES: CCCC/C=C/CC
• InChI: InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3
• InChIKey: YCTDZYMMFQCTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-3-ene; (3E)-oct-3-ene
• IUPAC Traditional name: oct-3-ene; (3E)-oct-3-ene
• Synonyms: cis-3-OCTENE; trans-3-Octene; 反-3-辛烯; 反式-3-辛烯

Database IDs

• CAS Number: 14919-01-8
• EC Number: 238-990-3
• MDL Number: MFCD00039971
• Beilstein Number: 1719386
• PubChem SID: 162098193; 24847017
• PubChem CID: 638228

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6583536
• LogD (pH = 7.4): 3.6583536
• Log P: 3.6583536
• Molar Refractivity: 39.7268 cm^3
• Polarizability: 15.295921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -126°C
• Boiling Point: 121-122 °C(lit.); 121-222°C; 122.9°C
• Flash Point: 13°C(57°F); 14 °C; 57.2 °F
• Density: 0.716; 0.716 g/mL at 25 °C(lit.); 0.7189 g/ml
• Refractive Index: 1.4130; n20/D 1.413(lit.)
• Vapor Pressure: 33 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-65
• Safety Statements: 16-33-43-60; 16-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H304
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; 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 3295 3/PG 2

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: CH3(CH2)3CH=CHC2H5

DETAILS

MP Biomedicals - 05224445

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111244

Packaging
1 g in glass bottle