4-(propan-2-yl)benzaldehyde

• ChemBase编号: 106985
• 分子式: C10H12O
• 平均质量: 148.20168
• 单一同位素质量: 148.088815
• SMILES: CC(C)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
• InChIKey: WTWBUQJHJGUZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)benzaldehyde
• IUPAC传统名: cuminaldehyde
• 别名: 4-异丙基苯甲醛; 4-异丙基苯甲醛; 对异丙基苯醛; p-CUMINIC ALDEHYDE; Cuminaldehyde; p-Isopropylbenzaldehyde; 4-Isopropylbenzaldehyde; Cuminal; Cumaldehyde; Cuminaldehyde; 4-Isopropylbenzaldehyde; 4-Isopropylbenzaldehyde; Cuminaldehyde

登记号

• CAS号: 122-03-2
• EC号: 204-516-9
• MDL号: MFCD00006953
• Beilstein号: 636547
• 默克索引号: 142621
• PubChem SID: 162090119; 24901004; 24857018; 24848203
• PubChem CID: 326
• CHEMBL: 161577
• Chemspider ID: 21106431
• FEMA编号: 2341
• KEGG ID: C06577
• 美国药典/FDA物质标识码: O0893NC35F
• 维基百科标题: Cuminaldehyde
• 欧洲委员会编号: 111
• Flavis Number: 5.022

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9307573
• LogD (pH = 7.4): 2.9307573
• Log P: 2.9307573
• 摩尔折射率: 46.8328 cm^3
• 极化性: 17.684439 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Insoluble in water
• 外观: Colorless oil
• 沸点: 234-235°C; 235°C; 235.5°C; 235-236 °C(lit.)
• 闪点: 206.6 °F; 93 °C; 93°C(199°F); 97 °C
• 密度: 0.977 g/ml; 0.977 g/mL at 25 °C(lit.); 0.978 g/cm^3; 0.979
• 折射率: 1.5300; n20/D 1.529(lit.); n20/D 1.530
• 感官: oily; woody

安全信息

• 保存注意事项: Air Sensitive
• RTECS编号: CU7000000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36/37/38; R:22; R22
• 安全公开号: 26-36; 26-36/37; S:36/37/39; S36/37
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• NFPA704:
  

  2

  1
• GHS危险声明: H301-H315-H319-H335-H227; H302-H315-H319-H335
• GHS警示性声明: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥85% (GC); ≥98%; 95+%; 98%; tech. 90%
• 级别: Halal; Kosher; NI; technical
• 其他组分: 0.02% BHT (may contain up to)
• 线性分子式: (CH3)2CHC6H4CHO

详细说明

MP Biomedicals - 05202148

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W234109

Analysis Note
May contain up to 0.02% BHT as additive
包装
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. W234109.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 135178

包装
5, 100 g in glass bottle