propan-2-yl acetate

• ChemBase编号: 106057
• 分子式: C5H10O2
• 平均质量: 102.1317
• 单一同位素质量: 102.06807956
• SMILES: CC(C)OC(=O)C
• Canonical SMILES: CC(OC(=O)C)C
• InChI: InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
• InChIKey: JMMWKPVZQRWMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl acetate
• IUPAC传统名: isopropyl acetate
• 别名: 乙酸异丙酯; ISOPROPYL ACETATE; Isopropyl acetate; 1-methylethyl ester; 2-acetoxypropane; 2-propyl acetate; 2-propyl ethanoate; methylethyl ethanoate; Acetic acid isopropyl ester; Isopropyl acetate

登记号

• CAS号: 108-21-4
• EC号: 203-561-1
• MDL号: MFCD00008877
• Beilstein号: 1740761
• 默克索引号: 145205
• PubChem SID: 24889416; 24847126; 24851143; 24878222; 162092867; 24869577; 24901399
• PubChem CID: 7915
• FEMA编号: 2926
• 维基百科标题: Isopropyl_acetate
• 欧洲委员会编号: 193
• Flavis Number: 9.003

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.6959313
• LogD (pH = 7.4): 0.6959313
• Log P: 0.6959313
• 摩尔折射率: 26.5802 cm^3
• 极化性: 10.71875 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

• 溶解度: 4.3 g/100 mL (27 °C) in water
• 熔点: -73 °C(lit.); -73°C; -73.4 °C; -73°C
• 沸点: 85-91 °C(lit.); 87-89°C; 88.4 °C at 1013 hPa; 89°C
• 闪点: 2 °C; 3 °C (closed cup); 39.2 °F; 4 °C; 4°C(39°F)
• 自燃点: 460 °C; 460 °C; 894 °F
• 密度: .872 at 20 °C; 0.87 g/cm^3; 0.870; 0.872 g/mL at 25 °C(lit.)
• 折射率: 1.3770; n20/D 1.377; n20/D 1.377(lit.)
• 蒸汽压: 47 mmHg ( 20 °C); 62.5 hPa at 20 °C
• 蒸汽密度: 3.5 (vs air); 3.52 (air = 1)
• 感官: banana; fruity; sweet; ethereal

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: AI4930000
• 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: 1220; UN1220
• 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
• 澳大利亚Hazchem: 3YE
• 危险公开号: 11-36-66-67; R:11-36-66-67
• 安全公开号: 16-26-29-33; S:16-26-29-33
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 129
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• NFPA704:
  

  3

  1
• 爆炸极限: 1.8 %, 37 °F; 1.8–7.8%; 8 %
• GHS危险声明: H225-H319-H336
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• 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 1220 3/PG 2
• 欧盟补充危害声明: Repeated exposure may cause skin dryness or cracking.
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥99%; ≥99.0% (GC); ≥99.5% (GC); ≥99.6%; ≥99.8% (GC); 98%; 99%; 99+%
• 级别: analytical standard; Halal; Kosher; NI; puriss. p.a.; purum
• 蒸发残渣: ≤0.002%
• 杂质: ≤0.005% free acetic acid; ≤0.05% water
• 痕量阳离子: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3COOCH(CH3)2

详细说明

MP Biomedicals - 02198757

Flammable Liquid

Sigma Aldrich - 185477

包装
2 L in glass bottle
5, 100 mL in glass bottle

Sigma Aldrich - W292605

包装
1 kg in glass bottle
9 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - 112992

包装
1, 2, 4×2, 2.5, 4×2.5 L in glass bottle
18 L in steel drum

Sigma Aldrich - 537462

Other Notes
Pure-Pac® II containers require the Micromatic MacroValve coupler for dispensing solvents, Z560723.
包装
1, 2, 2.5, 4, 4×4 L in glass bottle
20 L in steel drum
56 L in Pure-Pac™ 1
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

参考文献

• Suggested replacement for chlorinated solvents in some applications, e.g. in peptide coupling reactions: J. Org. Chem., 60, 3569 (1995).