(2H9)butyl 4-hydroxybenzoate

• ChemBase编号: 163481
• 分子式: C11H14O3
• 平均质量: 194.22706
• 单一同位素质量: 194.09429431
• SMILES: c1c(ccc(c1)C(=O)OCCCC)O
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
• InChIKey: QFOHBWFCKVYLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₉)butyl 4-hydroxybenzoate
• IUPAC传统名: (^2H₉)butyl 4-hydroxybenzoate
• 别名: Butyl-d9 Chemosept; n-Butylparaben-d9; Preserval B-d9; SPF-d9; Solbrol B-d9; Butyl-d9 Paraben; 4-Hydroxybenzoic Acid Butyl-d9 Ester; 4-(Butoxy-d9-carbonyl)phenol; Aseptoform Butyl-d9; Butoben-d9; Butyl-d9 4-Hydroxybenzoate; Butyl-d9 Butex; Butyl-d9 Tegosept-d9

登记号

• PubChem SID: 162257616
• PubChem CID: 57369250

理论计算性质

• Acid pKa: 8.500022
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9966254
• LogD (pH = 7.4): 2.9640975
• Log P: 2.9970565
• 摩尔折射率: 53.9378 cm^3
• 极化性: 20.877317 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B693602

Labelled Butylparaben. An antimicrobial agent used in cosmetic products.

参考文献

• Gilliland, D., et al.: J. Appl. Bacteriol., 72, 258 (1992)
• Routledge, E., et al.: Toxicol. Appl. Pharmacol., 153, 12 (1992)
• Miller, C., et al.: J. Biol. Chem., 272, 32824 (1992)
• Nakagawa, Y., et al.: Biochem. Pharmacol., 55, 1907 (1992)