ethyl butanoate

• ChemBase编号: 127325
• 分子式: C6H12O2
• 平均质量: 116.15828
• 单一同位素质量: 116.08372962
• SMILES: CCCC(=O)OCC
• Canonical SMILES: CCCC(=O)OCC
• InChI: InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
• InChIKey: OBNCKNCVKJNDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl butanoate
• IUPAC传统名: ethyl butyrate
• 别名: 丁酸乙酯; Ethyl n-butanoate; Ethyl n-butyrate; Butanoic acid ethyl estee; Butyric acid ethyl estee; Butyric ethee; UN 1180; Ethyl butyrate; Butyric acid ethyl ester; Ethyl butyrate

登记号

• CAS号: 105-54-4
• EC号: 203-306-4
• MDL号: MFCD00009394
• Beilstein号: 506331
• 默克索引号: 143775
• PubChem SID: 24851537; 24901066; 162221646; 24886845; 24894421; 24901067
• PubChem CID: 7762
• CHEMBL: 44800
• Chemspider ID: 7475
• FEMA编号: 2427
• 美国药典/FDA物质标识码: UFD2LZ005D
• 维基百科标题: Ethyl_butyrate
• 欧洲委员会编号: 264; 264c
• Flavis Number: 9.039

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.4244608
• LogD (pH = 7.4): 1.4244608
• Log P: 1.4244608
• 摩尔折射率: 31.3893 cm^3
• 极化性: 12.552849 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Soluble in 150 parts in water
• 外观: Colorless liquid with fruity odor (typically pineapple)
• 熔点: -93 °C(lit.); -93°C; -93°C
• 沸点: 119-120°C; 120 - 121°C; 120 °C(lit.)
• 闪点: 25.5555555555556°C (78°F) c.c.; 26 °C; 26°C(79°F); 78.8 °F
• 自燃点: 463 °C; 865 °F
• 密度: 0.875 g/mL at 25 °C(lit.); 0.879; 0.879 g/cm^3
• 折射率: 1.3920; n20/D 1.392(lit.); n20/D 1.393
• 蒸汽压: 15.5 mmHg ( 25 °C); 1510 Pa (11.3 mm Hg)
• 蒸汽密度: 4 (vs air)
• 感官: banana; ethereal; pineapple; banana; pineapple; sweet; ethereal

安全信息

• RTECS编号: ET1660000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1180; UN1180
• 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): 3; III
• 危险公开号: 10-36/37/38; R10 R36/37/38
• 安全公开号: 16-26-36; 26-37; S16 S26 S36
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• 主要危害: Irritant (Xi)
• NFPA704:
  

  2

  1

  0
• 半数致死量: 13050 mg/kg (oral, rat)
• GHS危险声明: H226-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 1180 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (182.60)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; ≥98.0% (GC); ≥99.5% (GC); 99%
• 级别: analytical standard; FG; Halal; Kosher; natural; NI; purum
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3CH2CH2C(O)OC2H5

详细说明

Sigma Aldrich - W242713

包装
1 kg in glass bottle
4, 9 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - W242705

包装
1 kg in aluminum bottle
4, 9 kg in steel drum
玻璃瓶包装
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - E15701

包装
1 L in glass bottle
25, 500 mL in glass bottle