(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid

• ChemBase编号: 133905
• 分子式: C16H28O3
• 平均质量: 268.39172
• 单一同位素质量: 268.20384476
• SMILES: CC(CCCC(C)(C)OC)C/C=C/C(=C/C(=O)O)/C
• Canonical SMILES: COC(CCCC(C/C=C/C(=C/C(=O)O)/C)C)(C)C
• InChI: InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+
• InChIKey: MNYBEULOKRVZKY-TZOAMJEDSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid
• IUPAC传统名: (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid
• 别名: 11-Methoxy-3,7,11-trimethyl-2E,4E-dodecadienoic acid; Methoprene acid

登记号

• CAS号: 53092-52-7
• MDL号: MFCD01317817
• PubChem SID: 162228182; 24897104
• PubChem CID: 5353760

理论计算性质

• Acid pKa: 5.0471215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5199792
• LogD (pH = 7.4): 1.7768174
• Log P: 4.103621
• 摩尔折射率: 80.856 cm^3
• 极化性: 30.916964 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

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
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: 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: -20°C

产品相关信息

• 纯度: ≥98% (TLC)

详细说明

Sigma Aldrich - M6682

General description
Retinoic acid receptor (RXR) agonist used in gene regulation research. Analog of juvenile hormone, an insect growth hormone.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M6682.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.