pent-3-en-2-one

• ChemBase编号: 145814
• 分子式: C5H8O
• 平均质量: 84.11642
• 单一同位素质量: 84.05751488
• SMILES: C/C=C/C(=O)C
• Canonical SMILES: C/C=C/C(=O)C
• InChI: InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3
• InChIKey: LABTWGUMFABVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pent-3-en-2-one; (3E)-pent-3-en-2-one
• IUPAC传统名: 3-penten-2-one; (E)-3-penten-2-one
• 别名: 甲基丙烯基酮; 3-戊烯-2-酮; Methyl propenyl ketone; 3-Penten-2-one; pent-3-en-2-one

登记号

• CAS号: 625-33-2
• EC号: 210-888-3
• MDL号: MFCD00009290
• Beilstein号: 1633505
• PubChem SID: 24887108; 162240016; 24901691; 24848542
• PubChem CID: 637920
• FEMA编号: 3417
• 欧洲委员会编号: 666
• Flavis Number: 7.044

理论计算性质

• Acid pKa: 19.861101
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2492079
• LogD (pH = 7.4): 1.2492079
• Log P: 1.2492079
• 摩尔折射率: 26.516 cm^3
• 极化性: 9.770434 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

• 沸点: 119-121°C; 121-124 °C(lit.)
• 闪点: 21 °C; 21°C(69°F); 69.8 °F
• 密度: 0.862; 0.862 g/mL at 25 °C(lit.)
• 折射率: 1.4355; n20/D 1.437; n20/D 1.437(lit.)
• 蒸汽压: 760 mmHg ( 121 °C)
• 疏水性(logP): 0.516
• 感官: fruity

安全信息

• RTECS编号: SB3850000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1992; UN1992
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 10-21-36/37/38; 11-21-36/37/38
• 安全公开号: 16-26-33-36/37/39; 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06
• GHS警示词: Danger
• GHS危险声明: H225-H311-H315-H319-H335
• GHS警示性声明: P210-P261-P280-P305 + P351 + P338-P312; P210-P303+P361+P353-P305+P351+P338-P361-P405-P501A
• 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 1992 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ~60% (GC); ≥70%; 70%; 95%; tech. 85%
• 级别: Halal; Kosher; NI; technical
• 杂质: <2% ethanol; 30% mesityl oxide
• 线性分子式: CH3CH=CHCOCH3

详细说明

Sigma Aldrich - 145017

包装
1, 5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 145017.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W341703

包装
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

参考文献

• Undergoes conjugate addition with Ethyl nitroacetate, A14433. The resulting -nitro ketone can be reductively cyclized to a pyrrole in high yield: Tetrahedron Lett., 36, 9469 (1995):