propanal

• ChemBase编号: 78103
• 分子式: C3H6O
• 平均质量: 58.07914
• 单一同位素质量: 58.04186481
• SMILES: O=CCC
• Canonical SMILES: CCC=O
• InChI: InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
• InChIKey: NBBJYMSMWIIQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propanal
• IUPAC系统名: Propionaldehyde
• IUPAC传统名: propionaldehyde
• 别名: 正丙醛; 丙醛; 丙醛; Methylacetaldehyde; propionic aldehyde; propaldehyde; Propionaldehyde; Propionaldehyde; Propanal; PROPIONALDEHYDE, CERTIFIED GRADE; PROPIONALDEHYDE; Propanal

登记号

• CAS号: 123-38-6
• EC号: 204-623-0
• MDL号: MFCD00007020
• Beilstein号: 506010
• 默克索引号: 147823
• PubChem SID: 24878302; 162042925; 24887915; 24901394
• PubChem CID: 527
• CHEBI ID: 17153
• CHEMBL: 275626
• Chemspider ID: 512
• FEMA编号: 2923
• 美国药典/FDA物质标识码: AMJ2B4M67V
• 维基百科标题: Propionaldehyde
• 欧洲委员会编号: 90
• Flavis Number: 5.002

理论计算性质

• Acid pKa: 17.32236
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.3185739
• LogD (pH = 7.4): 0.3185739
• Log P: 0.3185739
• 摩尔折射率: 16.3452 cm^3
• 极化性: 6.329682 Å^3
• 极化表面积: 17.07 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

• 溶解度: 20 g/100 mL in water
• 外观: Colorless liquid; Pungent, marty odor
• 熔点: -80 °C; -80°C; -81 °C(lit.); -81°C; -81°C
• 沸点: 46 - 50°C; 46-50 °C(lit.); 46-50°C; 47-49°C; 48 °C at 1013 hPa; 48°C
• 闪点: -16 °F; -26 °C; -27 °C; -40 °C (closed cup and DIN 51755); -40 °C; -40 °F; -40°C; -40°C(-40°F)
• 自燃点: 175 - 190 °C (DIN 51794); 175 °C; 404 °F
• 密度: .798 g/cm^3 at 20 °C; 0.798 g/ml; 0.805 g/mL at 25 °C(lit.); 0.81; 0.81 g cm^-3
• 折射率: 1.3620; n/D 1.360-1.368; n20/D 1.362; n20/D 1.362(lit.)
• 蒸汽压: 18.77 psi ( 55 °C); 343 hPa at 20 °C; 4.89 psi ( 20 °C)
• 蒸汽密度: 2 (vs air)
• 粘度: 0.6 cP at 20 °C
• 感官: almond; apple; banana; cheese; chocolate; grape; musty; wine-like; ethereal; meaty; vegetable

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Air Sensitive; Highly Flammable/Irritant/Stench/Keep Cold
• RTECS编号: UE0350000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); Highly flammable (F); Irritant (Xi); 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1275; UN1275
• 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): 2; II
• 澳大利亚Hazchem: 2YE
• 危险公开号: 11-36/37/38; R:11-22-36/37/38; R:11-36/37/38; R11, R36/37/38
• 安全公开号: 9-16-29; S:9-16-29; S:9-16-29-45; S9, S16, S29
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 129
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• NFPA704:
  

  3

  2

  2
• 爆炸极限: 17 %, 26 °F; 2.6 %, 31 °F
• GHS危险声明: H225-H315-H319-H335
• GHS警示性声明: P210-P261-P305 + P351 + P338; P210-P273-P403
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1275 3/PG 2
• 保存温度: 2-8°C
• Regulation Compliance: FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥96.0% (GC); ≥97%; 97%
• 级别: Kosher; NI; purum; reagent grade
• 杂质: ≤2% propionic acid
• 线性分子式: CH3CH2CHO

详细说明

MP Biomedicals - 05218182

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156399

1 ml = approx. 0.81 g

Sigma Aldrich - P51451

包装
2L 聚合物涂覆瓶包装

Sigma Aldrich - W292303

Biochem/physiol Actions
5-10ppm 时的味道
General description
天然存在：苹果、香蕉、蓝奶酪、花椰菜、熟猪肉、葡萄白兰地、薯片、日本清酒、茶叶、威士忌和葡萄酒。
包装
1 kg in glass bottle
1 sample in glass bottle
4, 8, 20 kg in comp drum

Sigma Aldrich - 538124

包装
1 L in glass bottle
250 mL in glass bottle
250mL、1L、2L 玻璃瓶包装；4L 带聚合物涂层瓶包装
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 538124.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.