3-(methylsulfanyl)propanal

• ChemBase编号: 104307
• 分子式: C4H8OS
• 平均质量: 104.17072
• 单一同位素质量: 104.02958588
• SMILES: CSCCC=O
• Canonical SMILES: CSCCC=O
• InChI: InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
• InChIKey: CLUWOWRTHNNBBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)propanal
• IUPAC传统名: methional
• 别名: 3-(甲基硫代)丙醛; 3-(甲基巯基)丙醛; 甲硫基丙醛; 3-(甲硫基)丙醛; NSC 15874; 3-(Methylmercapto)propionaldehyde; Methional; 3-(Methylthio)propionaldehyde; 3-[Methylthio]propionaldehyde; METHIONAL

登记号

• CAS号: 3268-49-3
• EC号: 221-882-5
• MDL号: MFCD00007022
• Beilstein号: 1739289
• PubChem SID: 24856764; 162091065; 24901307
• PubChem CID: 18635
• FEMA编号: 2747
• 欧洲委员会编号: 125
• Flavis Number: 12.001

理论计算性质

• Acid pKa: 16.452175
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.6761813
• LogD (pH = 7.4): 0.6761813
• Log P: 0.6761813
• 摩尔折射率: 28.7995 cm^3
• 极化性: 11.231514 Å^3
• 极化表面积: 17.07 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

• 熔点: -58°C; -68 °C
• 沸点: 165.8 °C at 1013 hPa; 165-166 °C(lit.); 165-166°C
• 闪点: 165.2 °F; 63 °C (closed cup and DIN 51758); 64°C(147°F); 74 °C
• 密度: 1.039 g/cm^3 at 20 °C; 1.043 g/mL at 25 °C(lit.); 1.052
• 折射率: 1.4840; n20/D 1.483(lit.)
• 蒸汽压: 1 hPa at 27 °C; 760 mmHg ( 165 °C)
• 蒸汽密度: >1 (vs air)
• 感官: beef; cheese; creamy; oily; nutty; fruity; meaty; peanut; alliaceous (onion, garlic); fishy; vegetable

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Air Sensitive
• RTECS编号: UE2285000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2785; UN2785
• 德国WGK号: 1
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 20/21/22-36/37/38-43; 20/22-34; R:22-36/37/38
• 安全公开号: 24-26-36/37; 26-36/37/39-45; S:25-26-36/37/39
• 欧盟危险货物分类: T1
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 152
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H302-H314-H331; H311-H331-H302-H315-H319-H317-H335-H227
• GHS警示性声明: P261-P280-P305 + P351 + P338-P310; P280H-P305+P351+P338-P309-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2785 6.1/PG 3
• 保存温度: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97%; 98%
• 级别: FG; Halal; Kosher; NI
• 线性分子式: CH3SCH2CH2CHO

详细说明

MP Biomedicals - 02155391

(3-[Methylthio]propionaldehyde) Liquid

Sigma Aldrich - W274704

Biochem/physiol Actions
0.1% 时的气味
5ppb-5ppm 时的味道
Other Notes
天然存在：芦笋、烤马铃薯、豆子、啤酒、切达奶酪、熟鸡肉、夏威夷果、花生和薯片。
包装
1 kg in glass bottle
1 sample in glass bottle
5, 25 kg in comp drum
Application
Reactant involved in:
• Homolytic cross-coupling reactions1
• Oxidative coupling and chemoselective oxidation2
• Intermolecular alkyne hydroacylation reactions3,4
• Oxidation of sulfides to sulfoxides5,6

Sigma Aldrich - 277460

包装
5, 25 mL in glass bottle
Application
Reactant involved in:
• Homolytic cross-coupling reactions1
• Oxidative coupling and chemoselective oxidation2
• Intermolecular alkyne hydroacylation reactions3,4
• Oxidation of sulfides to sulfoxides5,6