3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one

• ChemBase编号: 139868
• 分子式: C11H16O
• 平均质量: 164.24414
• 单一同位素质量: 164.12011513
• SMILES: CC/C=C\CC1=C(CCC1=O)C
• Canonical SMILES: CC/C=C\CC1=C(C)CCC1=O
• InChI: InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-
• InChIKey: XMLSXPIVAXONDL-PLNGDYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one
• IUPAC传统名: jasmone; 3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one
• 别名: (Z)-3-甲基-2-(2-戊烯基)-2-环戊烯-1-酮; 茉莉酮; 顺式茉莉酮; 顺-茉莉酮; cis-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one; Jasmone; cis-Jasmone; 3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one

登记号

• CAS号: 488-10-8
• EC号: 207-668-4
• MDL号: MFCD00001402
• Beilstein号: 1907713
• 默克索引号: 145259
• PubChem SID: 162234116; 24901546
• PubChem CID: 1549018
• FEMA编号: 3196
• Flavis Number: 7.094

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0967138
• LogD (pH = 7.4): 3.0967138
• Log P: 3.0967138
• 摩尔折射率: 52.8994 cm^3
• 极化性: 19.869722 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 134-135 °C/12 mmHg(lit.); 134-135°C/12mm
• 闪点: 107 °C; 107°C(224°F); 224.6 °F
• 密度: 0.94 g/mL at 25 °C(lit.); 0.940
• 折射率: 1.4990; n20/D 1.498(lit.)
• 感官: jasmine; fruity

安全信息

• RTECS编号: GY7301000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-37; 26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H303
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens, no known allergens
• 生物活性机理: mediated through cAMP; Postsynaptic; Spasmolytic

产品相关信息

• 纯度: ≥85%; 94%
• 级别: Halal; Kosher; NI
• 生物来源: Occurs in orange and jasmin leaves. Also in peppermint oil, green tea and bergamot oranges (Citrus bergamia)
• 应用领域: Attractant or repellent for various insects; Spasmolytic
• Empirical Formula (Hill Notation): C11H16O

详细说明

Sigma Aldrich - W319600

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum

参考文献

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