2-Methoxybenzaldehyde
(Synonyms: 2-甲氧基苯甲醛; o-Anisaldehyde) 目录号 : GC61899
2-Methoxybenzaldehyde (o-Anisaldehyde) 是从肉桂精油 (CEO) 中分离出来的，具有抗菌和抗真菌活性。
Cas No.:135-02-4
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
2-Methoxybenzaldehyde (o-Anisaldehyde), isolated from cinnamon essential oil (CEO), exists antibacterial and antifungal activity[1].
References:
[1]. Zhaoxiang Huang, et al. Synergistic effects of cinnamaldehyde and cinnamic acid in cinnamon essential oil against S. pullorum. Industrial Crops and Products, 2021-02-03.
[2]. Sheikh Shreaz, et al. Interesting anticandidal effects of anisic aldehydes on growth and proton-pumping-ATPase-targeted activity. Microb Pathog. 2011 Oct;51(4):277-84.
| Cas No. | 135-02-4 | SDF | |
| 别名 | 2-甲氧基苯甲醛; o-Anisaldehyde | ||
| Canonical SMILES | O=CC1=CC=CC=C1OC | ||
| 分子式 | C8H8O2 | 分子量 | 136.15 |
| 溶解度 | DMSO : 100 mg/mL (734.48 mM; Need ultrasonic) | 储存条件 | 4°C, stored under nitrogen |
| 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 | 7.3448 mL | 36.7242 mL | 73.4484 mL |
| 5 mM | 1.469 mL | 7.3448 mL | 14.6897 mL |
| 10 mM | 0.7345 mL | 3.6724 mL | 7.3448 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。
Tetraaquabis(2-Methoxybenzaldehyde isonicotinoylhydrazone)cadmium(II) dinitrate
Acta Crystallogr C 2007 Oct;63(Pt 10):m459-61.PMID:17917218DOI:10.1107/S0108270107044010.
The Cd(II) centre in the title complex, [Cd(C(14)H(13)N(3)O(2))(2)(H(2)O)(4)](NO(3))(2), occupies a crystallographic inversion centre and is coordinated by two donor N atoms from two 2-methoxybenzldehyde isonicotinoylhydrazone ligands and by four O atoms from four coordinated water molecules, giving a slightly distorted octahedral geometry. There is an extended three-dimensional network structure resulting from O-H...O hydrogen bonds between coordinated water and nitrate anions, and between coordinated water and carbonyl O atoms, and from N-H...O hydrogen bonds between NH groups and nitrate O atoms.
trans-1-Cyano-2-(2-methoxyphenyl)-1-nitroethylene
Acta Crystallogr C 2000 Mar 15;56(Pt 3):E107-8.PMID:15263219DOI:10.1107/S0108270100001864.
The title compound, C(10)H(8)N(2)O(3), has been prepared by condensation of 2-Methoxybenzaldehyde and nitroacetonitrile in ethanol at room temperature. Its investigation has been undertaken as a part of search for new nonlinear optical compounds. The pi-conjugated molecule is almost planar. Molecules in the crystal are packed in stacks with antiparallel molecular orientation and slightly alternating distances between mean molecular planes.
Synthesis, experimental and computational studies on the anti-corrosion performance of substituted Schiff bases of 2-Methoxybenzaldehyde for mild steel in HCl medium
Sci Rep 2023 Feb 24;13(1):3265.PMID:36828888DOI:10.1038/s41598-023-30396-3.
Corrosion inhibition performance of two synthesized Schiff base ligands; (E)-2-((2-methoxybenzylidene)amino)phenol L1 and (E)-2-((4-methoxybenzylidene)amino)phenol L2 were carried out by weight loss measurement in 0.1 M hydrochloric acid (HCl) solution. Density Functional Theory (DFT) and Molecular dynamics (MD) simulation were applied to theoretically explain the inhibitors' intrinsic properties and adsorption mechanism in the corrosion study. The result of the inhibition performances carried out at varying concentrations and temperatures were compared. The corrosion inhibition efficiencies of L1 and L2 at an optimal concentration of 10 × 10-4 M were 75% and 76%. Langmuir isotherm model fits the data obtained from the experiment with a correlation coefficient (R2) value closer to unity. The adsorption mechanism of inhibitor on the surface of the Fe metal occurred via chemisorption inferred from the Gibbs free energy (ΔGads). Scanning electron microscopy showed a mild degradation on the surface of the mild steel immersed in the L1, and L2 inhibited acid solution, which could be due to surface coverage. The energy dispersive X-ray spectroscopy showed the metal surface's elemental composition and the existence of the chlorine peak, which emanates from the HCl medium. DFT calculations revealed that the hybrid B3LYP functional performed better than the M06-2X meta-functional in estimating the energies of the synthesized Schiff bases for corrosion inhibition as seen in the lower ΔE values of 3.86 eV and 3.81 eV for L1 and L2. The MD simulation revealed that the orientation of inhibitors on the surface of the metal resulted in the coordination bond formation and that the interaction energy of L2 was -746.84 kJ/mol compared to -743.74 kJ/mol of L1. The DFT and MD results agreed with the observed trend of the experimental findings.
A structural study of (1RS,2SR,3RS,4SR,5RS)-2,4-dibenzoyl-1,3,5-triphenylcyclohexan-1-ol chloroform hemisolvate and (1RS,2SR,3RS,4SR,5RS)-2,4-dibenzoyl-1-phenyl-3,5-bis(2-methoxyphenyl)cyclohexan-1-ol
Acta Crystallogr C Struct Chem 2015 Jun;71(Pt 6):491-8.PMID:26044332DOI:10.1107/S2053229615009857.
(1RS,2SR,3RS,4SR,5RS)-2,4-Dibenzoyl-1,3,5-triphenylcyclohexan-1-ol or (4-hydroxy-2,4,6-triphenylcyclohexane-1,3-diyl)bis(phenylmethanone), C38H32O3, (1), is formed as a by-product in the NaOH-catalyzed synthesis of 1,3,5-triphenylpentane-1,5-dione from acetophenone and benzaldehyde. Single crystals of the chloroform hemisolvate, C38H32O3·0.5CHCl3, were grown from chloroform. The structure has triclinic (P1) symmetry. One diastereomer [as a pair of (1RS,2SR,3RS,4SR,5RS)-enantiomers] of (1) has been found in the crystal structure and confirmed by NMR studies. The dichoromethane hemisolvate has been reported previously [Zhang et al. (2007). Acta Cryst. E63, o4652]. (1RS,2SR,3RS,4SR,5RS)-2,4-Dibenzoyl-3,5-bis(2-methoxyphenyl)-1-phenylcyclohexan-1-ol or [4-hydroxy-2,6-bis(2-methoxyphenyl)-4-phenylcyclohexane-1,3-diyl]bis(phenylmethanone), C40H36O5, (2), is also formed as a by-product, under the same conditions, from acetophenone and 2-Methoxybenzaldehyde. Crystals of (2) have been grown from chloroform. The structure has orthorhombic (Pca2₁) symmetry. A diastereomer of (2) possesses the same configuration as (1). In both structures, the cyclohexane ring adopts a chair conformation with all bulky groups (benzoyl, phenyl and 2-methoxyphenyl) in equatorial positions. The molecules of (1) and (2) both display one intramolecular O-H···O hydrogen bond.
New Insights on the Vibrational Dynamics of 2-Methoxy-, 4-Methoxy- and 4-Ethoxy-Benzaldehyde from INS Spectra and Periodic DFT Calculations
Materials (Basel) 2021 Aug 13;14(16):4561.PMID:34443083DOI:10.3390/ma14164561.
The dynamics of 2-Methoxybenzaldehyde, 4-methoxybenzaldehyde, and 4-ethoxybenzaldehyde in the solid state are assessed through INS spectroscopy combined with periodic DFT calculations. In the absence of experimental data for 4-ethoxybenzaldehyde, a tentative crystal structure, based on its similarity with 4-methoxybenzaldehyde, is considered and evaluated. The excellent agreement between calculated and experimental spectra allows a confident assignment of the vibrational modes. Several spectral features in the INS spectra are unambiguously assigned and torsional potential barriers for the methyl groups are derived from experimental frequencies. The intramolecular nature of the potential energy barrier for methyl rotation about O-CH3 bonds compares with the one reported for torsion about saturated C-CH3 bonds. On the other hand, the intermolecular contribution to the potential energy barrier may represent 1/3 of the barrier height in these systems.