ethyl 2-(methylsulfanyl)acetate

• ChemBase编号: 110463
• 分子式: C5H10O2S
• 平均质量: 134.1967
• 单一同位素质量: 134.04015056
• SMILES: CCOC(=O)CSC
• Canonical SMILES: CSCC(=O)OCC
• InChI: InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3
• InChIKey: MDIAKIHKBBNYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(methylsulfanyl)acetate
• IUPAC传统名: ethyl 2-(methylsulfanyl)acetate
• 别名: (甲硫基)乙酸乙酯; (甲硫基)乙酸乙酯; 甲硫基乙酸乙酯; ETHYL α-(METHYLTHIO)ACETATE; Ethyl α-(methylthio)acetate; (Methylthio)acetic acid ethyl ester; Ethyl (methylthio)acetate

登记号

• CAS号: 4455-13-4
• EC号: 224-700-2
• MDL号: MFCD00009182
• Beilstein号: 1744999
• PubChem SID: 24852589; 162096988; 24901902
• PubChem CID: 78199
• FEMA编号: 3835
• Flavis Number: 12.122

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.8929309
• LogD (pH = 7.4): 0.8929309
• Log P: 0.8929309
• 摩尔折射率: 34.6416 cm^3
• 极化性: 13.787119 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

• 外观: colorless
• 沸点: 176°C; 70-72 °C/25 mmHg(lit.); 70-72 °F/12 mmHg
• 闪点: 138.2 °F; 59 °C; 59°C(138°F)
• 密度: 1.043 g/mL at 25 °C; 1.043 g/mL at 25 °C(lit.); 1.06
• 折射率: 1.4600; n20/D 1.459(lit.)
• 感官: apricot; sweet; vegetable; ethereal; wine-like; alliaceous (onion, garlic); coffee

安全信息

• 保存注意事项: Moisture Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3272; UN3272
• 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): 3; III
• 危险公开号: 36/37; 36/37/38
• 安全公开号: 26; 26-36
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335; H226-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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

产品相关信息

• 纯度: ≥98%; 98%
• 线性分子式: CH3SCH2CO2C2H5

详细说明

MP Biomedicals - 05215125

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 209716

包装
25 g in glass bottle

Sigma Aldrich - W383503

Biochem/physiol Actions
1-2ppm 时的味道
1.0% 时的气味
General description
天然存在：苹果和甜瓜。
包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum

参考文献

• In the presence of chlorine or t-butyl hypochlorite, substituted anilines give ortho-substituted derivatives via a base-promoted Sommelet-Hauser type rearrangement of an intermediate azasulfonium salt: J. Am. Chem. Soc., 96, 5512 (1974):
  
• The products are used in the synthesis of oxindoles; see, e.g.: J. Heterocycl. Chem., 28, 1525 (1991).
• Under photochemical conditions, alkenes are converted to the homologated saturated ethyl esters: Tetrahedron Lett., 38, 7829 (1997).