2H-1,3-benzodioxol-5-ol

• ChemBase编号: 85674
• 分子式: C7H6O3
• 平均质量: 138.12074
• 单一同位素质量: 138.03169405
• SMILES: O1c2c(ccc(c2)O)OC1
• Canonical SMILES: Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
• InChIKey: LUSZGTFNYDARNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2H-1,3-benzodioxol-5-ol
• IUPAC传统名: sesamol
• 别名: 3,4-亚甲二氧基苯酚; 芝麻酚; 3,4-二亚甲氧基苯酚; 3,4-(Methylenedioxy)phenol; 5-Benzodioxolol; 1,3-Benzodioxol-5-ol; Sesamol; benzo[d][1,3]dioxol-5-ol; 3,4-METHYLENEDIOXYPHENOL; Sesamol; Sesamol; 1,3-Benzodioxol-5-ol; 4-Hydroxy-1,2-methylenedioxybenzene; 5-Hydroxy-1,3-benzodioxole; NSC 59256

登记号

• CAS号: 33-31-3; 533-31-3
• EC号: 208-561-5
• MDL号: MFCD00005827
• Beilstein号: 127405
• PubChem SID: 24888302; 24899796; 162072790; 24899539
• PubChem CID: 68289
• Chemspider ID: 61586
• KEGG ID: C10832
• 维基百科标题: Sesamol

理论计算性质

• Acid pKa: 9.794859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2928921
• LogD (pH = 7.4): 1.2911781
• Log P: 1.2929139
• 摩尔折射率: 33.8058 cm^3
• 极化性: 13.429402 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: off-white to tan crystalline
• 熔点: 61-65°C; 61-65°C; 62-65 °C; 62-65 °C(lit.); 62–65 °C
• 沸点: 113-116°C/2mm; 113-116°C/2mm; 121–127 °C at 5 mmHg
• 闪点: >110°C

安全信息

• 保存注意事项: Irritant/Light Sensitive; Light Sensitive
• RTECS编号: SM0890000
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 36/37/38-40
• 安全公开号: 26-36; 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• NFPA704:
  

  1

  1

  0
• GHS危险声明: H315-H319-H335; H351-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (GC); 97%; 98%
• 级别: purum
• Empirical Formula (Hill Notation): C7H6O3
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05218032

MP Biomedicals Rare Chemical collection

Sigma Aldrich - S3003

包装
5, 25 g in glass bottle

Sigma Aldrich - S8518

包装
在氩气下包装

Toronto Research Chemicals - S280600

Sesamol is a natural component of sesame oil with antioxidant activity. Sesamol has potential protective effects against free radicals as well as some antifungal activity. Sesamol can also be used as an intermediate in the preparation of antidepressants s

参考文献

• Kim, J.Y. et al.: J. Agric. Food Chem., 51, 3460 (2003)
• Toshiko, O.: New Food Indust., 33, 1 (2003)
• Wynn, J.P. et al.: Lipids, 32, 605 (2003)