1-bromo-4-methylhex-3-ene

• ChemBase ID: 86905
• Molecular Formular: C7H13Br
• Molecular Mass: 177.08212
• Monoisotopic Mass: 176.02006242
• SMILES: BrCC/C=C(/CC)\C
• Canonical SMILES: BrCC/C=C(/CC)\C
• InChI: InChI=1S/C7H13Br/c1-3-7(2)5-4-6-8/h5H,3-4,6H2,1-2H3
• InChIKey: VNXHKKCMHWXNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methylhex-3-ene; (3E)-1-bromo-4-methylhex-3-ene
• IUPAC Traditional name: 1-bromo-4-methylhex-3-ene; (3E)-1-bromo-4-methylhex-3-ene
• Synonyms: 6-Bromo-3-methylhex-3-ene; 1-Bromo-4-methyl-3-hexene; 1-溴-4-甲基-3-己烯

Database IDs

• CAS Number: 19198-88-0
• MDL Number: MFCD03426032
• Beilstein Number: 1737183
• PubChem SID: 162074021
• PubChem CID: 12466020

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.115986
• LogD (pH = 7.4): 3.115986
• Log P: 3.115986
• Molar Refractivity: 42.77 cm^3
• Polarizability: 16.021023 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-88°C/35mm
• Density: 1.187
• Refractive Index: 1.4767

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%