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

• ChemBase编号: 150455
• 分子式: C10H17Br
• 平均质量: 217.14598
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-bromo-3,7-dimethylocta-2,6-diene; (6E)-8-bromo-2,6-dimethylocta-2,6-diene
• IUPAC传统名: 1-bromo-3,7-dimethylocta-2,6-diene; (6E)-8-bromo-2,6-dimethylocta-2,6-diene
• 别名: 反式-1-溴-3,7-二甲基-2,6-辛二烯; 溴化香叶酯; 香叶基溴; 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

登记号

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

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.0424705
• LogD (pH = 7.4): 4.0424705
• Log P: 4.0424705
• 摩尔折射率: 57.2166 cm^3
• 极化性: 21.251167 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 101-102 °C/12 mmHg(lit.); 99-101°C/10mm
• 闪点: 167 °F; 75 °C; 95°C(203°F)
• 密度: 1.094; 1.094 g/mL at 25 °C(lit.)
• 折射率: 1.5040; n20/D 1.504; n20/D 1.504(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 37/38-41
• 安全公开号: 26-36; 26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H318-H315-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (T); 95%; 95+%; 96%
• 级别: technical
• 线性分子式: (CH3)2C=CHCH2CH2C(CH3)=CHCH2Br

详细说明

Sigma Aldrich - 329118

包装
5, 25 g in glass bottle

参考文献

• 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):