4-hydroxy-3-methoxy(5-2H)benzaldehyde

• ChemBase编号: 136143
• 分子式: C8H8O3
• 平均质量: 152.14732
• 单一同位素质量: 152.04734412
• SMILES: c1cc(cc(c1O)OC)C=O
• Canonical SMILES: COc1cc(C=O)ccc1O
• InChI: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
• InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-methoxy(5-^2H)benzaldehyde
• IUPAC传统名: 4-hydroxy-3-methoxy(5-^2H)benzaldehyde
• 别名: 4-羟基-3-甲氧基苯甲醛-5-d1; 香草醛-5-d1; 4-Hydroxy-3-methoxybenzaldehyde-5-d1; Vanillin-5-d1

登记号

• MDL号: MFCD08702877
• PubChem SID: 162230414
• PubChem CID: 71309620

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: 15.370265 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

产品相关信息

• 同位素纯度: 30 atom % D
• Mol. Weight: mol wt 152.44 by atom % calculation
• Empirical Formula (Hill Notation): C8DH7O3

详细说明

Sigma Aldrich - 614017

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.