undecanoic acid

• ChemBase编号: 74460
• 分子式: C11H22O2
• 平均质量: 186.29118
• 单一同位素质量: 186.16197994
• SMILES: O=C(CCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCC(=O)O
• InChI: InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
• InChIKey: ZDPHROOEEOARMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: undecanoic acid
• IUPAC传统名: undecanoic acid
• 别名: 十一碳酸; 十一烷酸; 十一烷酸; 十一酸; Undecanoic acid; Undecanoic acid 98%; Hendecanoic acid; UNDECANOIC ACID; Undecylic acid

登记号

• CAS号: 112-37-8
• EC号: 203-964-2
• MDL号: MFCD00002730
• Beilstein号: 1759287
• PubChem SID: 24850347; 24889267; 24889765; 24901583; 162039379
• PubChem CID: 8180
• CHEBI ID: 32368
• CHEMBL: 108030
• Chemspider ID: 7888
• FEMA编号: 3245
• 维基百科标题: Undecylic_acid
• 欧洲委员会编号: 696
• Flavis Number: 8.042

理论计算性质

• Acid pKa: 4.9520197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.377934
• LogD (pH = 7.4): 1.6187989
• Log P: 4.0337396
• 摩尔折射率: 54.0786 cm^3
• 极化性: 21.497852 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Colourless crystals
• 熔点: 26-29°C; 28.6°C; 28-29°C; 28-31 °C(lit.); 29 - 31°C; 29 °C (84 °F); 29°C
• 沸点: 228 °C/160 mmHg(lit.); 248-250 °C(lit.); 283-285°C; 284 °C (543 °F); 284°C
• 闪点: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• 密度: 0.89 g/cm3; 0.891 at 30 °C (water = 1); 0.891 g/ml
• 蒸汽压: Very low at 25 °C, 1 mm Hg (0.133 kPa) at 101 °C
• 疏水性(logP): 4.567
• 粘度: mPa·s
• 感官: oily

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Irritant
• RTECS编号: YQ2275000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38; R36/37/38
• 安全公开号: 26-36; 26-37; S26 S36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• 主要危害: Corrosive
• NFPA704:
  

  2

  3
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: >99%; ≥97%; ≥97.0% (GC); ≥99.0% (GC); 95%; 95+%; 98%
• 级别: analytical standard; NI; purum
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3(CH2)9COOH

详细说明

MP Biomedicals - 05219703

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02158320

Purity: >99%

MP Biomedicals - 02158321

Purity: 98%

Sigma Aldrich - W324507

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Sigma Aldrich - 171476

包装
25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 171476.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.