1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

• ChemBase编号: 125445
• 分子式: C18H22O
• 平均质量: 254.36668
• 单一同位素质量: 254.16706532
• SMILES: O=C1/C(=C\c2ccc(cc2)C)/C2CCC1(C)C2(C)C
• Canonical SMILES: Cc1ccc(cc1)/C=C/1\C(=O)C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3
• InChIKey: HEOCBCNFKCOKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one; (3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one; eusolex
• 别名: 3-(4-甲基苯亚甲基)-樟脑; 3-(4-Methylbenzylidene)bornan-2-one; 3-(4-Methylbenzylidene)-dl-camphor; 4-Methylbenzylidene camphor; 3-(4-Methylbenzylidene)camphor; 1,7,7-Trimethyl-3-[(4-methylphenyl)methylene]bicyclo[2.2.1]heptan-2-one; 4-MBC; Enzacamene; Eusolex 6300; Parsol 5000; Uvinul MBC 95

登记号

• CAS号: 36861-47-9
• EC号: 253-242-6
• MDL号: MFCD00209662
• PubChem SID: 162219795
• PubChem CID: 6434217; 6440721
• Chemspider ID: 4939160
• 维基百科标题: 4-Methylbenzylidene_camphor

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.1208534
• LogD (pH = 7.4): 5.1208534
• Log P: 5.1208534
• 摩尔折射率: 79.6796 cm^3
• 极化性: 30.83798 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Insoluble in water
• 外观: White crystalline powder; White Solid
• 熔点: 59-63°C; 66-69 °C; 66-70°C

安全信息

• 保存条件: Refrigerator
• RTECS编号: DT5099565
• 欧盟危险性物质标志: X
• 危险公开号: 63; R36/37/38 R50 R53
• 安全公开号: 36/37; S26 S37/39 S61
• TSCA收录: 是
• GHS危险品标识: GHS08
• 主要危害: Xi
• GHS危险声明: H361
• GHS警示性声明: P281-P201-P202-P308+P313-P405-P501A

产品相关信息

• 纯度: 99+%

详细说明

Toronto Research Chemicals - M290500

4-Methylbenzylidene camphor (4-MBC) is an organic camphor derivative that is used in the cosmetic industry for its ability to protect the skin against UV, specifically UV B radiation. 4-MBC a UV-B ray filter, is an endocrine disruptors (ED).

参考文献

• Schlumpf, M., et al.: Toxicology, 199, 109 (2004)
• Durrer, S., et al.: Endocrinology, 146, 2130 (2004)
• Seidlova-Wuttke, D., et al.: Toxicol. Appl. Pharmacol., 214, 1 (2004)
• Maerkel, K., et al.: Toxicol. Appl. Pharmacol., 218, 152 (2004)