prop-1-en-2-yl acetate

• ChemBase编号: 109727
• 分子式: C5H8O2
• 平均质量: 100.11582
• 单一同位素质量: 100.0524295
• SMILES: CC(=C)OC(=O)C
• Canonical SMILES: CC(=C)OC(=O)C
• InChI: InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3
• InChIKey: HETCEOQFVDFGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-1-en-2-yl acetate
• IUPAC传统名: 1-propen-2-ol acetate
• 别名: 1-甲基乙烯基乙酸酯; 乙酸异丙烯酯; ACETONE-ENOL ACETATE; 1-Methylvinyl acetate; Isopropenyl acetate; Acetic acid isopropenyl ester; IPA

登记号

• CAS号: 108-22-5
• EC号: 203-562-7
• MDL号: MFCD00008709
• Beilstein号: 1280347
• 默克索引号: 145203
• PubChem SID: 24846886; 162096302; 24847345; 24844937; 24901983
• PubChem CID: 7916
• FEMA编号: 4152
• Flavis Number: 9.822

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.4995621
• LogD (pH = 7.4): 0.4995621
• Log P: 0.4995621
• 摩尔折射率: 26.9241 cm^3
• 极化性: 10.472008 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -92.9°C; -93°C
• 沸点: 93-94°C; 94 °C(lit.); 97.4°C
• 闪点: 18°C(64°F); 19 °C; 66 °F; 66.2 °F
• 密度: 0.909 g/mL at 25 °C(lit.); 0.917; 0.9226 g/ml
• 折射率: 1.4010; n20/D 1.401; n20/D 1.401(lit.)

安全信息

• RTECS编号: UD4200000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2403; UN2403
• 德国WGK号: 1
• 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: 11; R:11-36/37
• 安全公开号: 9-16-29-33; 9-16-33; S:9-16-26
• TSCA收录: 是
• GHS危险品标识: GHS02
• GHS警示词: Danger
• GHS危险声明: H225
• GHS警示性声明: P210; P210-P241-P280-P303+P361+P353-P403+P235-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 2403 3/PG 2

产品相关信息

• 纯度: ≥98.5% (GC); ≥99%; ≥99.0% (GC); 99%
• 级别: produced by Wacker; puriss.
• 线性分子式: CH3CO2C(CH3)=CH2

详细说明

MP Biomedicals - 05212354

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 117781

包装
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 10914

Other Notes
根据要求提供批量采购价
包装
1 kg in glass bottle

Sigma Aldrich - W415201

包装
1 sample in glass bottle

参考文献

• For the (2 + 2) photochemical cycloaddition with isophorone, see: Org. Synth. Coll., 6, 1024 (1988).
• Enol acetate of acetone. Other carbonyl compounds can be converted to their enol acetates by exchange; see, e.g.: J. Org. Chem., 30, 2502 (1965).
• Crossed aldol condensations with acetals are promoted by Lewis acids, e.g. TiCl₄ to give ?-alkoxy ketones: Chem. Lett., 323 (1974).