1-benzyl 2-butyl (2H4)benzene-1,2-dicarboxylate

• ChemBase编号: 134925
• 分子式: C19H20O4
• 平均质量: 312.3597
• 单一同位素质量: 312.13615912
• SMILES: c1ccc(c(c1)C(=O)OCCCC)C(=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 (^2H₄)benzene-1,2-dicarboxylate
• IUPAC传统名: 1-benzyl 2-butyl (^2H₄)phthalate
• 别名: 邻苯二甲酸苄基丁基酯-3,4,5,6-d4; 1,2-Benzenedicarboxylic-d4 Acid 1-Butyl 2-(Phenylmethyl) Ester; Phthalic Acid-d4 Benzyl Butyl Ester; BBP-d4; Benzyl n-Butyl Phthalate-d4; Butyl Benzyl Phthalate-d4; Diacizer D 160-d4; Ketjenflex 160-d4; NSC 71001-d4; Palatinol BB-d4; S 160-d4; Sant 160-d4; Santicizer 160-d4; Santicizer C 160-d4; Santicizer S 106-d4; Santicizer S 160-d4 Sicol 160-d4; Spatozoate-d4; Unimoll BB-d4; n-Butyl Benzyl Phthalate-d4; n-Butyl Benzyl Phthalate-d4 Diester; Benzyl Butyl Phthalate-d4; Benzyl butyl phthalate-3,4,5,6-d4

登记号

• CAS号: 93951-88-3
• MDL号: MFCD00143880
• PubChem SID: 162229200; 24874827
• PubChem CID: 16213880

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: 34.305416 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

• 闪点: 113 °C; 235.4 °F
• 密度: 1.114 g/mL at 25 °C
• 质量偏移: M+4

安全信息

• 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
• 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
• 危险公开号: 61-50/53-62
• 安全公开号: 53-45-60-61
• GHS危险品标识: GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H360Df-H410
• GHS警示性声明: P201-P273-P308 + P313-P501
• RID/ADR: UN 3082 9/PG 3

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 316.32 by atom % calculation
• Empirical Formula (Hill Notation): C19D4H16O4

详细说明

Sigma Aldrich - 617113

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 - B233557

Labelled Benzyl Butyl Phthalate (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)