4-hydroxy-3-(13C)methoxybenzaldehyde

• ChemBase编号: 135128
• 分子式: C8H8O3
• 平均质量: 153.13997484
• 单一同位素质量: 153.05069895
• SMILES: [13CH3]Oc1cc(ccc1O)C=O
• Canonical SMILES: [13CH3]Oc1cc(C=O)ccc1O
• InChI: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3/i1+1
• InChIKey: MWOOGOJBHIARFG-OUBTZVSYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-(^1^3C)methoxybenzaldehyde
• IUPAC传统名: 4-hydroxy-3-(^1^3C)methoxybenzaldehyde
• 别名: 4-羟基-3-甲氧基-13C-苯甲醛; 香草醛-甲氧基-13C; 4-Hydroxy-3-(methoxy-13C)benzaldehyde; 2-(Methoxy-13C)-4-formylphenol; p-Vanillin-13C; 3-(Methoxy-13C)-4-hydroxybenzaldehyde; 4-Formyl-2-(methoxy-13C)phenol; 4-Hydroxy-m-anisaldehyde-13C; H 0264-13C; Lioxin-13C; NSC 15351-13C; NSC 403658-13C; Rhovanil-13C; Vanillaldehyde-13C; Vanillic Aldehyde-13C; Vanillin-13C; 4-Hydroxy-3-methoxy-13C-benzaldehyde; Vanillin-(methoxy-13C)

登记号

• CAS号: 86884-84-6
• MDL号: MFCD00145522
• PubChem SID: 162229403
• PubChem CID: 12226905

理论计算性质

• Acid pKa: 7.807246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.222392
• LogD (pH = 7.4): 1.0822749
• Log P: 1.2245116
• 摩尔折射率: 41.0861 cm^3
• 极化性: 15.3633 Å^3
• 极化表面积: 46.53 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

• 熔点: 81-83 °C(lit.)
• 沸点: 170 °C/15 mmHg(lit.)
• 质量偏移: M+1

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 153.14 by atom % calculation
• Empirical Formula (Hill Notation): 13CC7H8O3

详细说明

Sigma Aldrich - 606154

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 - V097502

Labelled Vanillin. Occurs naturally in a wide variety of foods and plants such as orchids; major commercial source of natural vanillin is from vanilla bean extract. Synthetically produced in-bulk from lignin-based byproduct of paper processes or from gua

参考文献

• Jenner, P.M., et al.: Food Cosmet. Toxicol., 2, 327 (1964)
• Clark, G.S., et al.: Perfum. Flavor., 15, 45 (1964)