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3,5-Dimethylbenzaldehyde Sale

(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。

3,5-Dimethylbenzaldehyde Chemical Structure

Cas No.:5779-95-3

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500 mg
¥450.00
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产品描述

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.

Chemical Properties

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 储存条件 4°C, stored under nitrogen
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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
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Research Update

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.