heptanedioic acid

• ChemBase编号: 1626
• 分子式: C7H12O4
• 平均质量: 160.16778
• 单一同位素质量: 160.07355886
• SMILES: OC(=O)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCC(=O)O
• InChI: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
• InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: heptanedioic acid
• IUPAC传统名: pimelic acid
• 别名: 庚二酸; 庚二酸; 蒲桃酸; Pentane-1,5-dicarboxylic acid; Pimelic acid; Heptanedioic acid; Pentane-1,5-dicarboxylic acid; Pimelic acid; Pimelic Acid

登记号

• CAS号: 111-16-0
• EC号: 203-840-8
• MDL号: MFCD00004425
• Beilstein号: 1210024
• 默克索引号: 147431
• PubChem SID: 24898545; 24887550; 46509165; 160965083
• PubChem CID: 385
• 维基百科标题: Pimelic_acid

理论计算性质

JChem

• Acid pKa: 4.0450444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2892425
• LogD (pH = 7.4): -4.7686777
• Log P: 0.93522304
• 摩尔折射率: 37.34 cm^3
• 极化性: 14.779827 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.51
• LOG S: -1.08
• 溶解度: 1.33e+01 g/l

分子性质

理化性质

• 溶解度: 50 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; ethanol: soluble0.1 g/mL, clear to very faintly hazy
• 熔点: 102-106°C; 103-105 °C; 103-105 °C(lit.); 103-105°C; 103–105 °C
• 沸点: 212 °C/10 mmHg(lit.); 212°C/10mm; 212°C/10mm; 272°C @ 100 mm; Decomposes
• 密度: 1.28 g/cm^3; 1.291 g/ml; 1.329
• 疏水性(logP): 0.61 [HANSCH,C ET AL. (1995)]

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: IRRITANT; Irritant
• RTECS编号: TK3677000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• 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: ≥99.0% (GC); 95+%; 98%; 98+%
• 线性分子式: HO2C(CH2)5CO2H

详细说明

MP Biomedicals - 05217584

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102658

Crystalline

DrugBank - DB01856

• Drug Groups: experimental
• Description: A group of compounds that are derivatives of heptanedioic acid with the general formula R-C7H11O4. [PubChem]

Sigma Aldrich - P45001

包装
25, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P45001.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.