1-benzyl 2-butyl benzene-1,2-dicarboxylate

• ChemBase编号: 126101
• 分子式: C19H20O4
• 平均质量: 312.3597
• 单一同位素质量: 312.13615912
• SMILES: CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
• Canonical SMILES: CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
• InChIKey: IRIAEXORFWYRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl 2-butyl benzene-1,2-dicarboxylate
• IUPAC传统名: benzyl butyl phthalate
• 别名: 邻苯二甲酸苄基丁基酯; 苄基 正丁基 邻苯二甲酸酯; Benzyl butyl phthalate; 1,2-Benzenedicarboxylic Acid 1-Butyl 2-(Phenylmethyl) Ester; Phthalic Acid Benzyl Butyl Ester; BBP; Benzyl n-Butyl Phthalate; Butyl Benzyl Phthalate; Diacizer D 160; Ketjenflex 160; NSC 71001; Palatinol BB; S 160; Sant 160; Santicizer 160; Santicizer C 160; Santicizer S 106; Santicizer S 160; Sicol 160; Spatozoate; Unimoll BB; n-Butyl Benzyl Phthalate; n-Butyl Benzyl Phthalate Diester; Phthalic acid benzyl n-butyl ester; Benzyl n-butyl phthalate; Benzyl butyl phthalate

登记号

• CAS号: 85-68-7
• EC号: 201-622-7
• MDL号: MFCD00009440
• Beilstein号: 2062204
• PubChem SID: 24867877; 162220442; 24858674; 24862813
• PubChem CID: 2347
• Chemspider ID: 2257
• KEGG ID: C14211
• 维基百科标题: Benzyl_butyl_phthalate

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.028572
• LogD (pH = 7.4): 5.028572
• Log P: 5.028572
• 摩尔折射率: 88.5948 cm^3
• 极化性: 34.281704 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Clear Colourless Oil
• 熔点: -35°C
• 沸点: 370°C; 370°C
• 闪点: >110°C(230°F); 113 °C; 235.4 °F
• 自燃点: 450 °F
• 密度: 1.1 g cm^-3; 1.1 g/mL at 25 °C(lit.); 1.100
• 折射率: 1.5400; n20/D 1.54(lit.)
• 蒸汽压: 0.16 mmHg ( 150 °C)
• 蒸汽密度: 10.8 (vs air)

安全信息

• 保存条件: Refrigerator
• RTECS编号: TH9990000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 3082; UN3082
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 61-50/53-62; 61-62-50/53
• 安全公开号: 53-45-60-61
• TSCA收录: 是
• GHS危险品标识: GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H360Df-H410; H360-H400-H410
• GHS警示性声明: P201-P273-P308 + P313-P501; P281-P273-P308+P313-P391-P405-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

药理学性质

• 相关基因信息: mouse ... Esr1(13982)

产品相关信息

• 纯度: 95+%; 98%
• 级别: analytical standard; analytical standard, for environmental analysis
• 包装: ampule of 1000 mg
• 线性分子式: 2-[CH3(CH2)3O2C]C6H4CO2CH2C6H5

详细说明

Sigma Aldrich - 308501

包装
1 L in poly bottle
5, 250 mL in poly bottle

Toronto Research Chemicals - B233555

A phthalate metabolite with genotoxic effect.

参考文献

• Reyes, F., et al.: J. Clin. Endocrinol. Metab., 37, 74 (1973)
• Engel, S., et al.: Neurotoxicology, 30, 522 (1973)