1-bromo-3,7-dimethylocta-2,6-diene

• ChemBase ID: 150455
• Molecular Formular: C10H17Br
• Molecular Mass: 217.14598
• Monoisotopic Mass: 216.05136254
• SMILES: CC(=CCC/C(=C/CBr)/C)C
• Canonical SMILES: BrC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C10H17Br/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3
• InChIKey: JSCUZAYKVZXKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,7-dimethylocta-2,6-diene; (6E)-8-bromo-2,6-dimethylocta-2,6-diene
• IUPAC Traditional name: 1-bromo-3,7-dimethylocta-2,6-diene; (6E)-8-bromo-2,6-dimethylocta-2,6-diene
• Synonyms: trans-1-Bromo-3,7-dimethyl-2,6-octadiene; Geranyl bromide; 3,7-Dimethyl-2,6-octadienyl bromide; (E)-1-Bromo-3,7-dimethylocta-2,6-diene; 反式-1-溴-3,7-二甲基-2,6-辛二烯; 溴化香叶酯; 香叶基溴

Database IDs

• CAS Number: 6138-90-5
• EC Number: 228-123-7
• MDL Number: MFCD00000243
• Beilstein Number: 1422412; 1703631
• PubChem SID: 162244616; 24859770; 24872328
• PubChem CID: 5365867

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0424705
• LogD (pH = 7.4): 4.0424705
• Log P: 4.0424705
• Molar Refractivity: 57.2166 cm^3
• Polarizability: 21.251167 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-102 °C/12 mmHg(lit.); 99-101°C/10mm
• Flash Point: 167 °F; 75 °C; 95°C(203°F)
• Density: 1.094; 1.094 g/mL at 25 °C(lit.)
• Refractive Index: 1.5040; n20/D 1.504; n20/D 1.504(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38-41
• Safety Statements: 26-36; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H318-H315-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (T); 95%; 95+%; 96%
• Grade: technical
• Linear Formula: (CH3)2C=CHCH2CH2C(CH3)=CHCH2Br

DETAILS

Sigma Aldrich - 329118

Packaging
5, 25 g in glass bottle

REFERENCES

• Terpene building block.
• The Horner reaction with Methyldiphenylphosphine oxide, A11484, provides a convenient access to the natural product (3Z,6E)-ɑ-farnesene, greatly superior to earlier multistep approaches: J. Org. Chem., 60, 6211 (1995):