furan-2-ylmethanethiol

• ChemBase编号: 110349
• 分子式: C5H6OS
• 平均质量: 114.16554
• 单一同位素质量: 114.01393581
• SMILES: SCc1ccco1
• Canonical SMILES: SCc1ccco1
• InChI: InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
• InChIKey: ZFFTZDQKIXPDAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: furan-2-ylmethanethiol
• IUPAC系统名: Furan-2-ylmethanethiol
• IUPAC传统名: 2-furanmethanethiol
• 别名: 2-巯甲基呋喃; 糠硫醇; 2-呋喃基甲硫醇; 2-巯甲基呋喃; 糠基硫醇; 糠基硫醇; 2-Furanmethanethiol; Furan-2-ylmethanethiol; NSC 41142; Furfuryl Mercaptam; α-FURFURYL MERCAPTAN; (2-Furanyl)methylmercaptan; 2-Furfurylmercaptan; Furfuryl mercaptan; 2-Furfurylthiol; Furfuryl thiol; 2-Furylmethanethiol; 2-Furylmethyl mercaptan; 2-(Mercaptomethyl)furan; Furan-2-ylmethanethiol; 2-Furanmethanethiol; Furfuryl mercaptan

登记号

• CAS号: 98-02-2
• EC号: 202-628-2
• MDL号: MFCD00003254
• Beilstein号: 383594
• PubChem SID: 24900973; 24894810; 24871755; 162095795
• PubChem CID: 7363
• Chemspider ID: 7085
• FEMA编号: 2493
• 医学主题词(MeSH): furfuryl+mercaptan
• 维基百科标题: Furan-2-ylmethanethiol
• 欧洲委员会编号: 2202
• Flavis Number: 13.026

理论计算性质

• Acid pKa: 9.71261
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 1.3615799
• LogD (pH = 7.4): 1.3596475
• Log P: 1.3616046
• 摩尔折射率: 31.4474 cm^3
• 极化性: 12.087418 Å^3
• 极化表面积: 13.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Colourless liquid
• 沸点: 154.85°C (428K); 155 °C(lit.); 155°C
• 闪点: 113 °F; 45 °C; 45°C (113°F); 45°C(113°F)
• 密度: 1.132; 1.132 g cm^-3; 1.132 g/mL at 25 °C(lit.)
• 折射率: 1.5315; n20/D 1.531; n20/D 1.531(lit.)
• 蒸汽压: 531 Pa
• 气味: Roasted coffee, Caramel, Sulfurous, Waxy
• 感官: caramel; chocolate; oily; smoky; herbaceous; nutty; sulfurous; fishy; meaty; alliaceous (onion, garlic); waxy; coffee

安全信息

• 保存注意事项: Air Sensitive
• RTECS编号: LU2100000
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3336; UN1228
• 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: 10; 10-20/21/22-36/37; R10, R36/37/38
• 安全公开号: 23-26-36/37; S2, S24/25, S26, S36
• TSCA收录: 是
• GHS危险品标识: GHS flame; GHS02; GHS06
• GHS警示词: WARNING; Warning
• 半数致死量: 100-200 mg kg^-1 (mouse)
• GHS危险声明: 226; H226; H331-H302-H312-H319-H335-H226
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• 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 3336 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97%; ≥98.0% (GC); 98%; 98+%
• 级别: FG; Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C5H6OS

详细说明

MP Biomedicals - 05214633

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W249300

Biochem/physiol Actions
0.01-0.30ppm 时的味道
General description
储存中颜色会变深
Other Notes
天然存在：咖啡、熟牛肉、烤猪肉、烤鸡肉和爆米花。
包装
1 sample in glass bottle
1, 2.5 kg in glass bottle
玻璃瓶包装

Sigma Aldrich - F20408

包装
25 g in glass bottle

Toronto Research Chemicals - F864300

Furfuryl Mercaptam is a volatile flavor component of corn tortilla chips.

参考文献

• Guadagni, D., et al.: J. Sci. Food Agric., 23, 1435 (1972)
• Kerler, J., et al.: J. Food Sci., 61, 1271 (1972)
• Buttery, R., et al.: J. Agric. Food Chem., 45, 837 (1972)