propan-2-yl hexadecanoate

• ChemBase编号: 110278
• 分子式: C19H38O2
• 平均质量: 298.50382
• 单一同位素质量: 298.28718046
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(C)C
• InChI: InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3
• InChIKey: XUGNVMKQXJXZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl hexadecanoate
• IUPAC传统名: isopropyl palmitate
• 别名: 十六酸异丙酯; 棕榈酸异丙酯; Isopropyl hexadecanoate; Isopropyl palmitate; ISOPROPYL PALMITATE; Hexadecanoicacid,1-methylethylester; Hexadecanoic acid isopropyl ester; Palmitic acid isopropyl ester

登记号

• CAS号: 142-91-6
• EC号: 205-571-1
• MDL号: MFCD00008993
• Beilstein号: 1786567
• PubChem SID: 24886949; 24857445; 162095889; 24901915
• PubChem CID: 8907
• CHEMBL: 139055
• Chemspider ID: 8567
• KEGG ID: D04632
• 美国药典/FDA物质标识码: 8CRQ2TH63M
• 维基百科标题: Isopropyl_palmitate
• Flavis Number: 9.606

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.17586
• LogD (pH = 7.4): 7.17586
• Log P: 7.17586
• 摩尔折射率: 91.0201 cm^3
• 极化性: 36.50831 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Insoluble in water
• 熔点: 11-13 °C(lit.); 11-13°C; 13.5°C
• 沸点: 160°C/2mm
• 闪点: 113 °C; 183°C(361°F); 235.4 °F
• 密度: 0.852; 0.852 g/mL at 25 °C(lit.); 0.8525 g/cm^3
• 折射率: 1.4380; n20/D 1.438; n20/D 1.438(lit.)

安全信息

• RTECS编号: RT4900000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: nwg
• 危险公开号: 36/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• NFPA704:
  

  1

  0

  0
• GHS危险声明: H315-H319
• GHS警示性声明: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313; 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
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... CNR1(1268), CNR2(1269)rat ... Faah(29347)

产品相关信息

• 纯度: ~90% (GC); ≥90%; 90%; tech. 85%
• 级别: certified reference material; technical; technical grade
• 包装: pkg of 1 g
• Pharmacopeia Traceability: traceable to PhEur I0725000; traceable to USP 1350603
• 线性分子式: CH3(CH2)14COOCH(CH3)2

详细说明

Sigma Aldrich - 291781

包装
1, 3 L in glass bottle

Sigma Aldrich - W515604

包装
1 kg in glass bottle
1 sample in glass bottle
9, 20 kg in poly drum

Sigma Aldrich - PHR1137

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.