(1E)-1-iodooct-1-ene

• ChemBase ID: 141548
• Molecular Formular: C8H15I
• Molecular Mass: 238.10917
• Monoisotopic Mass: 238.02184848
• SMILES: CCCCCC/C=C/I
• Canonical SMILES: CCCCCC/C=C/I
• InChI: InChI=1S/C8H15I/c1-2-3-4-5-6-7-8-9/h7-8H,2-6H2,1H3/b8-7+
• InChIKey: SJZDDNSUIVLYIN-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-iodooct-1-ene
• IUPAC Traditional name: (1E)-1-iodooct-1-ene
• Synonyms: trans-1-Iodo-1-octene; 反式-1-碘-1-辛烯

Database IDs

• CAS Number: 42599-17-7
• MDL Number: MFCD12406808
• Beilstein Number: 2346520
• PubChem SID: 162235782
• PubChem CID: 11118103

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2816796
• LogD (pH = 7.4): 4.2816796
• Log P: 4.2816796
• Molar Refractivity: 52.107 cm^3
• Polarizability: 20.138123 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.502

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC)
• Empirical Formula (Hill Notation): C8H15I

DETAILS

Sigma Aldrich - 691194

Packaging
1, 5 g in glass bottle