1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

• ChemBase编号: 70513
• 分子式: C18H26O
• 平均质量: 258.39844
• 单一同位素质量: 258.19836545
• SMILES: C(=O)(C)c1cc2c(cc1C)C(C(CC2(C)C)C)(C)C
• Canonical SMILES: CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C
• InChI: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
• InChIKey: DNRJTBAOUJJKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
• IUPAC传统名: tonalid
• 别名: 1-(5,6,7,8-Tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)-ethanone; 5',6',7',8'-Tetrahydro-3',5',5',6',8',8'-hexamethyl-2'-acetonaphthone; AHMT (perfume); Extralide; Fixolide; NSC 19550; Tonalide; 1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone; 1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)ethanone

登记号

• CAS号: 21145-77-7
• MDL号: MFCD00437355
• PubChem SID: 162036228
• PubChem CID: 89440

理论计算性质

• Acid pKa: 16.298954
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.9577203
• LogD (pH = 7.4): 4.9577203
• Log P: 4.9577203
• 摩尔折射率: 81.5802 cm^3
• 极化性: 31.551119 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: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White to Off-White Solid
• 熔点: 50-55°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Toronto Research Chemicals - T539800

Used for non-alcoholic perfumes.

参考文献

• Vernin, G., et al.: Parfums, Cosmetiques, Aromes, 52, 51 (1983)
• Lin, Z., et al.: Acta Botanica Sinica, 28, 635 (1983)