1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one

• ChemBase编号: 147450
• 分子式: C7H8O2S
• 平均质量: 156.20222
• 单一同位素质量: 156.0245005
• SMILES: CC(=O)SCc1ccco1
• Canonical SMILES: CC(=O)SCc1ccco1
• InChI: InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
• InChIKey: LQOUTUIIYXYBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(furan-2-ylmethyl)sulfanyl]ethanone
• 别名: 硫代硫酸糠酯; S-硫代乙酸糠酯; 硫代乙酸糠酯; S-硫代乙酸糠酯; S-Acetylfurfurylmercaptan; Ethanethioic Acid S-(2-Furanylmethyl) Ester; Thioacetic Acid S-Furfuryl Ester; 2-Furanmethanethiol Acetate; Furfurylthiol Acetate; S-(2-Furanylmethyl)thioacetate; 2-Furfurylthiol Acetate; S-Furfuryl thioacetate; Furfuryl thioacetate; S-Furfuryl thioacetate

登记号

• CAS号: 13678-68-7
• EC号: 237-173-9
• MDL号: MFCD00010083
• PubChem SID: 24901502; 162241638; 24857625
• PubChem CID: 61660
• FEMA编号: 3162
• 欧洲委员会编号: 2250
• Flavis Number: 13.033

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2022122
• LogD (pH = 7.4): 1.2022122
• Log P: 1.2022122
• 摩尔折射率: 40.9152 cm^3
• 极化性: 15.904084 Å^3
• 极化表面积: 30.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 211-212°C; 90-92 °C/12 mmHg(lit.)
• 闪点: 199.4 °F; 92°C(199°F); 93 °C
• 密度: 1.170; 1.171 g/mL at 25 °C(lit.)
• 折射率: 1.5250; n20/D 1.525; n20/D 1.526(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN3334
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37/39; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-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

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; 99%
• 级别: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C7H8O2S

详细说明

Sigma Aldrich - 292990

包装
5, 25 g in glass bottle

Sigma Aldrich - W316202

包装
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Toronto Research Chemicals - F864600

2-Furfurylthiol Acetate is a sulfur-substituted furan derivative used as flavouring agent. 2-Furfurylthiol Acetate is a precursor to furfurylmercaptan which is very prone to oxidation to the disulfide. We will provide a detailed procedure for the preparat

参考文献

• Engel, K., et al.: J. Agric. Food Chem., 39, 2249 (1991)
• Jones, M., et al.: J. Exp. Bot., 55, 1903 (1991)
• Gershater, M., et al.: J. Biol. Chem., 282, 21460 (1991)