decanedioic acid

• ChemBase编号: 5286
• 分子式: C10H18O4
• 平均质量: 202.24752
• 单一同位素质量: 202.12050906
• SMILES: C(=O)(O)CCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCC(=O)O
• InChI: InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
• InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: decanedioic acid
• IUPAC传统名: sebacic acid; sebacate
• 别名: 癸二酸; 癸二酸; decanedioic acid; 1,8-octanedicarboxylic acid; Sebacic acid; Decanedioic acid; SEBACIC ACID; Octane-1,8-dicarboxylic acid; Sebacic acid; Decanedioic acid

登记号

• CAS号: 111-20-6
• EC号: 203-845-5
• MDL号: MFCD00004440
• Beilstein号: 1210591
• 默克索引号: 148415
• PubChem SID: 160968715; 24857096; 24888271; 24888270; 99444116
• PubChem CID: 5192
• 维基百科标题: Sebacic_acid

理论计算性质

JChem

• Acid pKa: 4.720087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0629376
• LogD (pH = 7.4): -2.4331248
• Log P: 2.268929
• 摩尔折射率: 51.143 cm^3
• 极化性: 20.239363 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.93
• LOG S: -2.35
• 溶解度: 9.12e-01 g/l

分子性质

理化性质

• 溶解度: 0.25 g/L in water; ethanol: soluble100 mg/mL; ketones and ethers: soluble
• 外观: Powder
• 熔点: 130-133 °C; 131–134.5 °C; 131-134°C; 133-137 °C(lit.); 134.5°C
• 沸点: 294°C; 294.4 °C at 100 mmHg; 294.5 °C/100 mmHg(lit.); 294.5°C; 295°C/100mm
• 闪点: 220°C(428°F)
• 密度: 1.207 g/ml; 1.209 g/cm^3 (25 °C); 1.271
• 蒸汽压: 1 mmHg ( 183 °C)
• pKa: 4.720, 5.450

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: VS0875000
• 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
• 安全公开号: 26-37-60
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ~90% (GC); ~95% (GC); ≥95.0% (GC); 94-95%; 95+%; 98+%; 99%
• 级别: technical
• 线性分子式: HO2C(CH2)8CO2H

详细说明

MP Biomedicals - 05218418

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102859

Crystalline
Purity: 94-95%

DrugBank - DB07645

Drug information: experimental

Sigma Aldrich - S2625

Quality
Titrimetric assay can be misleading because impurities are usually other fatty acids.

Sigma Aldrich - 283258

包装
1 kg in poly bottle
250 g in poly bottle
5 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. 283258.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 84809

包装
1 kg in poly bottle
100 g in poly bottle