ethyl formate

• ChemBase编号: 85759
• 分子式: C3H6O2
• 平均质量: 74.07854
• 单一同位素质量: 74.03677943
• SMILES: O=COCC
• Canonical SMILES: CCOC=O
• InChI: InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
• InChIKey: WBJINCZRORDGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl formate
• IUPAC系统名: Ethyl methanoate
• IUPAC传统名: ethyl formate
• 别名: 蚁酸乙酯; 甲酸乙酯; Formic acid ethyl ester; Ethyl formate; Ethyl methanoate; Ethyl formate; Ethyl formate; FORMIC ACID ETHYL ESTER

登记号

• CAS号: 109-94-4
• EC号: 203-721-0
• MDL号: MFCD00003294
• Beilstein号: 906769
• 默克索引号: 143807
• PubChem SID: 24901076; 24847107; 162072875; 24889112; 24901077
• PubChem CID: 8025
• CHEBI ID: 52342
• CHEMBL: 44215
• Chemspider ID: 7734
• FEMA编号: 2434
• 美国药典/FDA物质标识码: 0K3E2L5553
• 维基百科标题: Ethyl_formate
• 欧洲委员会编号: 339c; 339
• Flavis Number: 9.072

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.23065759
• LogD (pH = 7.4): 0.23065759
• Log P: 0.23065759
• 摩尔折射率: 17.6709 cm^3
• 极化性: 7.0660834 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: -80 °C(lit.); -80°C; -80.15°C (193K); -81 °C (-113 °F); -81°C
• 沸点: 52-54 °C(lit.); 52-54°C; 52-54°C; 54.0°C; 55 °C (130 °F)
• 闪点: -19 °C; -19°C; -19.4°C; -19°C(-2°F); -2.2 °F
• 自燃点: 455 °C (851 °F); 851 °F
• 密度: 0.917 g/cm^3; 0.921; 0.921 g/mL at 20 °C(lit.); 0.924 at 25 °C (water = 1)
• 折射率: 1.3600; n20/D 1.359(lit.); n20/D 1.360
• 蒸汽压: 15.16 psi ( 55 °C); 192 mm Hg (25.6 kPa) at 20 °C, 300 mm Hg (40 kPa) at 30 °C, 200 mm Hg at 20.6 °C; 3.79 psi ( 20 °C)
• 蒸汽密度: 2.5 (vs air); 2.55 (air = 1)
• 感官: ethereal; fruity; sweet; wine-like

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• 保存注意事项: Highly Flammable/Harmful/Moisture Sensitive
• RTECS编号: LQ8400000
• 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: 1190; UN1190
• 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: 11-20/22-36/37; R:11-20/22-36/37
• 安全公开号: 9-16-24-26-33; S:9-16-24-26-33
• 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
• 爆炸极限: 16 %
• GHS危险声明: H225-H302-H319-H332-H335; H225-H302-H332-H319-H335
• GHS警示性声明: P210-P261-P305 + P351 + P338; P210-P262-P243-P305+P351+P338-P403
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1190 3/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (184.1295)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥95%; ≥96.0% (GC); ≥97%; ≥97.0%; ≥99.5% (GC); 97%
• 级别: analytical standard; FG; Halal; Kosher; natural; NI; purum; reagent grade; SAJ special grade
• 杂质: ≤2% ethanol
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: HCOOC2H5

详细说明

MP Biomedicals - 02158180

1 ml = approx. 0.92 g

Sigma Aldrich - W243418

包装
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum

Sigma Aldrich - W243434

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

Sigma Aldrich - 112682

包装
2, 2.5 L in glass bottle
25, 500 mL in glass bottle

参考文献

• Many illustrations of use in formylation of carbanions are given in Organic Syntheses:For more recent examples, see: Org. Synth. Coll., 6, 590, Note 1 (1988); Org. Synth. Coll., 9, 180 (Note 4), 239, 548 (1998).
• ɑ-Formylation of the dilithio derivatives of carboxylic acids, followed by facile decarboxylation, provides an indirect conversion to the corresponding aldehydes: Tetrahedron Lett., 699 (1970); 603 (1974).
• Amines readily give N-formyl derivatives, more easily cleaved by hydrolysis than N-acetyl: Can. J. Chem., 60, 3055 (1982); for an example (L-valinol), see: Org. Synth. Coll., 8, 204 (1993).