1,4-Dimethoxybenzene
(Synonyms: 对苯二甲醚) 目录号 : GC60435
1,4-二甲氧基苯是一种有机化合物，是二甲氧基苯的三种异构体之一。它是一种白色固体，带有强烈甜美的花香，由多种植物产生，主要用于香水和肥皂。是合成有机化合物的中间体，也可用作黑白胶片的显影剂。
Cas No.:150-78-7
Sample solution is provided at 25 µL, 10mM.
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Quality Control & SDS
- View current batch:
- Purity: >98.00%
- COA (Certificate Of Analysis)
- SDS (Safety Data Sheet)
- Datasheet
1,4-Dimethoxybenzene is an endogenous metabolite.
| Cas No. | 150-78-7 | SDF | |
| 别名 | 对苯二甲醚 | ||
| Canonical SMILES | COC1=CC=C(OC)C=C1 | ||
| 分子式 | C8H10O2 | 分子量 | 138.16 |
| 溶解度 | DMSO : 100 mg/mL (723.80 mM; Need ultrasonic) | 储存条件 | Store at -20°C |
| General tips | 请根据产品在不同溶剂中的溶解度选择合适的溶剂配制储备液；一旦配成溶液，请分装保存，避免反复冻融造成的产品失效。 储备液的保存方式和期限：-80°C 储存时，请在 6 个月内使用，-20°C 储存时，请在 1 个月内使用。 为了提高溶解度，请将管子加热至37℃，然后在超声波浴中震荡一段时间。 |
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| Shipping Condition | 评估样品解决方案：配备蓝冰进行发货。所有其他可用尺寸：配备RT，或根据请求配备蓝冰。 | ||
| 制备储备液 | |||
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1 mg | 5 mg | 10 mg |
| 1 mM | 7.238 mL | 36.1899 mL | 72.3798 mL |
| 5 mM | 1.4476 mL | 7.238 mL | 14.476 mL |
| 10 mM | 0.7238 mL | 3.619 mL | 7.238 mL |
| 第一步：请输入基本实验信息（考虑到实验过程中的损耗，建议多配一只动物的药量） | ||||||||||
| 给药剂量 | mg/kg |  |
动物平均体重 | g | |
每只动物给药体积 | ul | |
动物数量 | 只 |
| 第二步：请输入动物体内配方组成（配方适用于不溶于水的药物；不同批次药物配方比例不同，请联系GLPBIO为您提供正确的澄清溶液配方） | ||||||||||
| % DMSO % % Tween 80 % saline | ||||||||||
| 计算重置 | ||||||||||
计算结果:
工作液浓度： mg/ml；
DMSO母液配制方法： mg 药物溶于 μL DMSO溶液（母液浓度 mg/mL，
体内配方配制方法：取 μL DMSO母液，加入 μL PEG300，混匀澄清后加入μL Tween 80，混匀澄清后加入 μL saline，混匀澄清。
1. 首先保证母液是澄清的；
2.
一定要按照顺序依次将溶剂加入，进行下一步操作之前必须保证上一步操作得到的是澄清的溶液，可采用涡旋、超声或水浴加热等物理方法助溶。
3. 以上所有助溶剂都可在 GlpBio 网站选购。
Ozonolysis of lignin models in aqueous solution: anisole, 1,2-dimethoxybenzene, 1,4-Dimethoxybenzene, and 1,3,5-trimethoxybenzene
Environ Sci Technol 2009 Aug 15;43(16):6275-82.PMID:19746725DOI:10.1021/es900803p.
The lignin models anisole, 1,2-dimethoxybenzene, 1,4-Dimethoxybenzene, and 1,3,5-trimethoxybenzene were reacted with ozone in aqueous solution, and major products were identified and quantified with respect to ozone consumption when reference material was available. Hydroxylation products in yields equivalent to those of singlet oxygen and muconic products (in analogy to the Criegee mechanism) dominate. The formation of quinones points to the release of methanol. Hydroxyl radicals (*OH, quantified, main precursor: O3*-), singlet oxygen (quantified), O2*- radicals (quantified), and as counterparts of the *OH radicals radical cations of these methoxybenzenes must each play an important role as intermediates. In the case of 1,4-Dimethoxybenzene, for example, the following products were identified (yields in parentheses when quantified): methyl(2Z,4E-4-methoxy-6-oxo-hexa-2,4-dienoate 5 (52%), hydroquinone 6 (2%), 1,4-benzoquinone 7 (8%), 2,5-dimethoxyhydroquinone 8,2,5-dimethoxy-1,4-benzoquinone 9, singlet oxygen (6%), hydrogen peroxide (56%), *OH (approximately 17%), O2*- (< or = 9%). Gibbs energies for the various potential reaction pathways were calculated with the help of the Jaguar 7.5 program.
1,4-Dimethoxybenzene, a floral scent compound in willows that attracts an oligolectic bee
J Chem Ecol 2005 Dec;31(12):2993-8.PMID:16258713DOI:10.1007/s10886-005-9152-y.
Many bees are oligolectic and collect pollen for their larvae only from one particular plant family or genus. Here, we identified flower scent compounds of two Salix species important for the attraction of the oligolectic bee Andrena vaga, which collects pollen only from Salix. Flower scent was collected by using dynamic-headspace methods from Salix caprea and S. atrocinerea, and the samples were subsequently analyzed by coupled gas chromatographic-electroantennographic detection (GC-EAD) to detect possible attractants of A. vaga. EAD active compounds were identified by gas chromatography coupled to mass spectrometry. Both Salix species had relatively similar scent profiles, and the antennae of male and female bees responded to at least 16 compounds, among them different benzenoids as well as oxygenated monoterpenoids and sesquiterpenoids. The strongest antennal responses were triggered by 1,4-Dimethoxybenzene, and in field bioassays, this benzenoid attracted females of A. vaga at the beginning of its flight period, but not at the end.
Excited-State Dipole Moments and Transition Dipole Orientations of Rotamers of 1,2-, 1,3-, and 1,4-Dimethoxybenzene
Chemphyschem 2018 Feb 5;19(3):307-318.PMID:29178561DOI:10.1002/cphc.201701095.
Rotationally resolved electronic Stark spectra of rotamers of 1,2-, 1,3-, and 1,4-Dimethoxybenzene have been recorded and analyzed using evolutionary strategies. The experimentally determined dipole moments as well as the transition dipole moments are compared to the results of ab initio calculations. For the electronic ground states of the experimentally observed dimethoxybenzenes, the permanent dipole moments can be obtained from vectorial addition of the monomethoxybenzene dipole moment. However, this is not the case for the electronically excited states. This behavior can be traced back to a state mixing of the lowest electronically excited singlet states for the asymmetric rotamers. For the symmetric rotamers however, this is not valid. We discuss several possible reasons for the non-additivity of the dipole moments in the excited states of the symmetric rotamers.
Theoretic calculation for understanding the oxidation process of 1,4-dimethoxybenzene-based compounds as redox shuttles for overcharge protection of lithium ion batteries
J Phys Chem A 2011 May 19;115(19):4988-94.PMID:21517049DOI:10.1021/jp2004584.
The effect of substituents on the oxidation potential for the one-electron reaction of 1,4-Dimethoxybenzene was understood with a theoretical calculation based on density functional theory (DFT) at the level of B3LYP/6-311+G(d). It is found that the oxidation potential for the one-electron reaction of 1,4-Dimethoxybenzene is 4.13 V (vs Li/Li(+)) and can be changed from 3.8 to 5.9 V (vs Li/Li(+)) by substituting electron-donating or electron-withdrawing groups for the hydrogen atoms on the aromatic ring. These potentials are in the range of the limited potentials for the lithium ion batteries using different cathode materials, and thus the substituted compounds can be selected as the redox shuttles for the overcharge prevention of these batteries. The oxidation potential of 1,4-Dimethoxybenzene decreases when the hydrogen atoms are replaced with electron-donating groups but increases when replaced with electron-withdrawing groups. The further oxidation of these substituted compounds was also analyzed on the basis of the theoretic calculation.
Intramolecular electronic couplings in class II/III organic mixed-valence systems of bis(1,4-Dimethoxybenzene)
J Phys Chem B 2012 Dec 6;116(48):14126-35.PMID:23145540DOI:10.1021/jp308242s.
The intramolecular electronic couplings in organic mixed-valence systems [D-(ph)(n)-D](•+) (D = 2,5-dimethoxy-4-methylphenyl, n = 0, 1, and 2) are calculated by dominantly using density functional theory to investigate their dependence of functionals. Since these systems have the property that the charge is from localization to delocalization, the optimized structures are sensitive to the functionals. The geometric optimizations show that CAM-B3LYP and ωB97X-D functionals are good choices for delocalized systems and LC-ωPBE and M06HF are suitable for the systems from charge almost localization to localization. The calculations of electronic couplings demonstrate that the pure functional generally underestimates the electronic couplings whereas the pure HF overestimates them. Furthermore, the electronic couplings from the conventional generalized Mulliken-Hush method are very sensitive to the HF component in functionals, which makes it a challenge to accurately estimate the values. A new reduced two-state method is thus proposed to overcome the deficiency, and the obtained electronic couplings are less sensitive to the ω value in LC-ω PBE functional and they are also consistent with the experimental data.