3,5-Dimethylbenzaldehyde
(Synonyms: 3,5-二甲基苯甲醛) 目录号 : GC61716
3,5-Dimethylbenzaldehyde是一种化学合成中的分子砌块。
Cas No.:5779-95-3
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
3,5-Dimethylbenzaldehyde is a building block in the chemical synthesis[1].
[1]. M Tudorie, et al. Coupled large amplitude motions: a case study of the dimethylbenzaldehyde isomers. J Phys Chem A. 2013 Dec 19;117(50):13636-47.
| Cas No. | 5779-95-3 | SDF | |
| 别名 | 3,5-二甲基苯甲醛 | ||
| Canonical SMILES | CC1=CC(C)=CC(C=O)=C1 | ||
| 分子式 | C9H10O | 分子量 | 134.18 |
| 溶解度 | DMSO : 100 mg/mL (745.27 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 | 7.4527 mL | 37.2634 mL | 74.5268 mL |
| 5 mM | 1.4905 mL | 7.4527 mL | 14.9054 mL |
| 10 mM | 0.7453 mL | 3.7263 mL | 7.4527 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。
Coupled large amplitude motions: a case study of the dimethylbenzaldehyde isomers
J Phys Chem A 2013 Dec 19;117(50):13636-47.PMID:24073961DOI:10.1021/jp407603y.
The microwave spectra of the 3,4- (syn and anti), 2,5- (syn), and 3,5-Dimethylbenzaldehyde (DMBA) molecules have been recorded for the first time in the 2-26.5 GHz frequency range, using the high resolution COBRA-FTMW spectrometer in Hannover. The experimental assignments and fits are supplemented by ab initio quantum chemical calculations of the conformational energy landscape and dipole moment components. The analysis of the spectra of the four observed isomers, including spectroscopic constants and large amplitude motion parameters, are presented in this paper. The DMBA isomers belong to a series of similar molecules obtained formally by adding one or more methyl group(s) at the aromatic ring. These molecules serve as prototype systems for the development of the theoretical model of asymmetric top molecules having C(s) symmetry while containing in addition two nonequivalent methyl tops (C(3v)), exhibiting different barrier heights and coupling terms. Thus, the DMBA isomers represent good species for testing the recently written two-top internal rotors BELGI program.
Furan and p-xylene as candidate biomarkers for prostate cancer
Urol Oncol 2018 May;36(5):243.e21-243.e27.PMID:29395956DOI:10.1016/j.urolonc.2017.12.026.
Background: Prostate cancer (PCa) is the most frequently diagnosed noncutaneous malignant tumor among males in the Western world. Prostate-specific antigen has been considered the most important biomarker for PCa detection; however, it lacks specificity, leading to the search for alternative biomarkers. Volatile organic compounds (VOCs) are released during cell metabolism and can be found in exhaled breath, urine, and other fluids. VOCs have been used in the diagnosis of lung, breast, ovarian, and colorectal cancers, among others. The objective of this study was to identify urinary VOCs that may be sensitive and specific biomarkers for PCa. Methods: The study included 29 patients with PCa and 21 with benign prostatic hyperplasia. Urine samples were obtained from all participants before and after prostate massage. VOCs were identified by gas chromatography-mass spectrometry. IBM SPSS Statistics v.20 was used for statistical analysis. Sample normality and homogeneity of variances were studied and, according to the distribution normality, ANOVA or the Kruskal-Wallis test was applied to evaluate significant differences between groups. The Pearson test was used to establish correlations. Results: Fifty-seven VOCs were identified. Samples gathered before prostate massage showed significant between-group differences in urinary levels of furan (P≤ 0.001), 2-ethylhexanol (P = 0.032), 3,5-Dimethylbenzaldehyde (P = 0.027), santolin triene (P = 0.032), and 2,6-dimethyl-7-octen-2-ol (P = 0.003). Samples gathered after prostate massage showed significant differences in urinary levels of furan (P≤ 0.001), 3- methylphenol (P = 0.014), p-xylene (P = 0.002), phenol (P≤ 0.001), and 2-butanone (P = 0.001). Conclusions: Significant differences between PCa and BPH patients were found in urinary levels of certain VOCs both before and after prostate massage, supporting the proposal that VOCs may serve as PCa-specific biomarkers.