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

• ChemBase编号: 154125
• 分子式: C18H22O
• 平均质量: 254.36668
• 单一同位素质量: 254.16706532
• SMILES: Cc1ccc(cc1)/C=C/1\[C@@H]2CC[C@](C1=O)(C2(C)C)C
• Canonical SMILES: Cc1ccc(cc1)/C=C\1/C(=O)[C@@]2(C([C@H]1CC2)(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/t15-,18+/m0/s1
• InChIKey: HEOCBCNFKCOKBX-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
• IUPAC传统名: (1S,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
• 别名: 1,7,7-Trimethyl-3-(4-methylbenzylidene)-norbornan-2-one; 1,7,7-Trimethyl-3-[(4-methylphenyl)methylene]-bicyclo[2.2.1]heptan-2-one; 4-MBC; 4-Methylbenzylidene camphor; 3-(4-Methylbenzylidene)camphor

登记号

• CAS号: 36861-47-9
• EC号: 253-242-6
• Beilstein号: 9213949
• PubChem SID: 162248264
• PubChem CID: 6989205

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

安全信息

• RTECS编号: DT5099565
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 63
• 安全公开号: 36/37
• GHS危险品标识: GHS08
• GHS警示词: Warning
• GHS危险声明: H361
• GHS警示性声明: P281
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 纯度: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C18H22O

详细说明

Sigma Aldrich - 78551

General description
An estrogenic endocrine disruptor found to affect the development processes of ductal outgrowth and branching morphogenesis.