(1S)-2-methyl-4-oxo-3-(penta-2,4-dien-1-yl)cyclopent-2-en-1-yl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate 2-methyl-4-oxo-3-(penta-2,4-dien-1-yl)cyclopent-2-en-1-yl (1R)-3-(3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

• ChemBase编号: 139189
• 分子式: C43H56O8
• 平均质量: 700.89994
• 单一同位素质量: 700.39751875
• SMILES: CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]1C(C1(C)C)C=C(C)C)C/C=C/C=C.CC1=C(C(=O)CC1OC(=O)[C@@H]1C(C1(C)C)/C=C(\C)/C(=O)OC)C/C=C/C=C
• Canonical SMILES: C=C/C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1C(C1(C)C)C=C(C)C.C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)[C@@H]1C(C1(C)C)/C=C(/C(=O)OC)\C
• InChI: InChI=1S/C22H28O5.C21H28O3/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6;1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3;7-9,11,16,18-19H,1,10,12H2,2-6H3/t16?,18?,19-;16?,18-,19-/m00/s1
• InChIKey: VXSIXFKKSNGRRO-LJPSRCNXSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-2-methyl-4-oxo-3-(penta-2,4-dien-1-yl)cyclopent-2-en-1-yl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate 2-methyl-4-oxo-3-(penta-2,4-dien-1-yl)cyclopent-2-en-1-yl (1R)-3-(3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate
• IUPAC传统名: (1S)-2-methyl-4-oxo-3-(penta-2,4-dien-1-yl)cyclopent-2-en-1-yl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate 2-methyl-4-oxo-3-(penta-2,4-dien-1-yl)cyclopent-2-en-1-yl (1R)-3-(3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate
• 别名: 除虫菊提取物; Pyrethrum extract

登记号

• CAS号: 8003-34-7
• EC号: 232-319-8
• MDL号: MFCD00078611
• PubChem SID: 162233437
• PubChem CID: 71310221

理论计算性质

• Acid pKa: 18.088144
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.154326
• LogD (pH = 7.4): 4.154326
• Log P: 4.154326
• 摩尔折射率: 105.5149 cm^3
• 极化性: 40.43163 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 167 °F; 75 °C
• 折射率: n20/D 1.45

安全信息

• RTECS编号: UR4200000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2810
• 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: 20/21/22-50/53
• 安全公开号: 13-60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332-H410
• GHS警示性声明: P273-P280-P501
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ~50% (sum of pyrethrines)
• 级别: PESTANAL®, analytical standard
• 简要说明: technical mixture

详细说明

Sigma Aldrich - 82670

Analysis Note
~25% 除虫菊酯 I 和除虫菊酯 II
包装
25 g in glass bottle

Sigma Aldrich - 33739

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH