(7aS)-7a-methyl-2,3,5,6,7,7a-hexahydro-1H-indene-1,5-dione

• ChemBase编号: 141275
• 分子式: C10H12O2
• 平均质量: 164.20108
• 单一同位素质量: 164.08372962
• SMILES: C[C@]12CCC(=O)C=C1CCC2=O
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC2=O)C
• InChI: InChI=1S/C10H12O2/c1-10-5-4-8(11)6-7(10)2-3-9(10)12/h6H,2-5H2,1H3/t10-/m0/s1
• InChIKey: FNYAZSZTENLTRT-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (7aS)-7a-methyl-2,3,5,6,7,7a-hexahydro-1H-indene-1,5-dione
• IUPAC传统名: (7aS)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione
• 别名: (+)-7,7a-二氢-7α,β-甲基-1,5(6H)-茚满二酮; (+)-5,6,7,8-四氢-8-甲基茚满-1,5-二酮; (S)-(+)-Hajos-Parrish 二酮; (S)-Hajos 二酮; (S)-Hajos 酮; (S)-Hajos-Wiechert 酮; (S)-(+)-2,3,7,7a-四氢-7a-甲基-1H-茚-1,5(6H)-二酮; (+)-7,7a-Dihydro-7α, β-methyl-1,5(6H)-indandione; (+)-5,6,7,8-Tetrahydro-8-methylindan-1,5-dione; (S)-(+)-Hajos-Parrish diketone; (S)-Hajos dione; (S)-Hajos ketone; (S)-Hajos-Wiechert ketone; (S)-(+)-2,3,7,7a-Tetrahydro-7a-methyl-1H-indene-1,5(6H)-dione; (7aS)-2,3,7,7a-Tetrahydro-7a-methyl-1H-indene-1,5(6H)-dione; (+)-7,7a-Dihydro-7aβ-methyl-1,5(6H)-indandione; (+)-Hajos-Parrish Diketone; (+)-Hajos-Parrish Ketone; (S)-(+)-2,3,7,7a-Tetrahydro-7a-methyl-1H-indene-1,5(6H)-dione; (S)-(+)-Hajos-Parrish Ketone; (S)-(+)-5,6,7,8-Tetrahydro-8-methylindan-1,5-dione

登记号

• CAS号: 17553-86-5
• MDL号: MFCD00012272
• Beilstein号: 1619112
• PubChem SID: 162235509; 24884676
• PubChem CID: 736943

理论计算性质

• Acid pKa: 15.445807
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6300046
• LogD (pH = 7.4): 1.6300046
• Log P: 1.6300046
• 摩尔折射率: 46.1384 cm^3
• 极化性: 17.5975 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 57-64 °C

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-36/37/38-43
• 安全公开号: 26-39
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H317-H319-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C10H12O2

详细说明

Sigma Aldrich - 664073

包装
1 g in glass bottle

Toronto Research Chemicals - T295660

An intermediate in the Indenedione preparation.

参考文献

• Peng, W., et al.: Bioorg. Med. Chem. Lett., 17, 5506 (2007)