4-methoxybenzaldehyde

• ChemBase编号: 135057
• 分子式: C8H8O2
• 平均质量: 137.14057484
• 单一同位素质量: 137.05578433
• SMILES: COc1ccc(cc1)[13CH]=O
• Canonical SMILES: COc1ccc(cc1)[13CH]=O
• InChI: InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3/i6+1
• InChIKey: ZRSNZINYAWTAHE-PTQBSOBMSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxybenzaldehyde
• IUPAC传统名: anisaldehyde
• 别名: 对茴香(醛-13C,d); 对甲氧基苯甲醛-α-13C,α-d1; p-Anisaldehyde-13C; 4-Anisaldehyde-13C; 4-Methoxybenzaldehyde-13C; Anisic Aldehyde-13C; Aubepine-13C; Crategine-13C; NSC 5590-13C; Obepin-13C; p-Anisic Aldehyde-13C; p-Formylanisole-13C; p-Methoxybenzaldehyde-13C; Anisaldehyde-13C; p-Anis(aldehyde-13C,d); 4-Methoxybenzaldehyde-α-13C,α-d1

登记号

• CAS号: 95537-93-2
• MDL号: MFCD04118230
• PubChem SID: 162229332
• PubChem CID: 46780458

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5280769
• LogD (pH = 7.4): 1.5280769
• Log P: 1.5280769
• 摩尔折射率: 39.1052 cm^3
• 极化性: 14.736307 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Colourless Oil
• 沸点: 248 °C(lit.)
• 密度: 1.135 g/mL at 25 °C
• 质量偏移: M+2

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 同位素纯度: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 138.13 by atom % calculation
• 线性分子式: H3CO-C6H4-13CDO

详细说明

Sigma Aldrich - 608505

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - A673202

Labelled Anisaldehyde. Anisaldehyde is a metabolic product of the odoriferous fungus Lentinus lepidus. Anisaldehyde is used in perfumery and toilet soaps.

参考文献

• Jenner, P.M., et al.: Food Cosmet. Toxicol., 2, 327 (1964)
• Randolph, J., et al.: J. Med. Chem., 52, 3174 (1964)