3,3-dimethylpentanedioic acid

• ChemBase编号: 104940
• 分子式: C7H12O4
• 平均质量: 160.16778
• 单一同位素质量: 160.07355886
• SMILES: CC(C)(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC(CC(=O)O)(C)C
• InChI: InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: DUHQIGLHYXLKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethylpentanedioic acid
• IUPAC传统名: β,β-dimethylglutaric acid
• 别名: 二甲基谷氨酸; 3,3-二甲基戊二酸; 3,3-DIMETHYLGLUTARIC ACID; β,β-DIMETHYLGLUTARIC ACID (3,3); NSC 14987; NSC 49114; 3,3-Dimethylglutaric acid; 2,2-O-Dimethylpropane-1,3-dicarboxylic acid; 3,3-Dimethylpentaneodioic acid; beta, beta-DIMETHYLGLUTARIC ACID; 3,3-DIMETHYLGLUTARIC ACID; 3,3-Dimethylpentanedioic acid; 3,3-Dimethylpentanedioic acid

登记号

• CAS号: 4839-46-7
• EC号: 225-425-0
• MDL号: MFCD00002716
• Beilstein号: 1765439
• PubChem SID: 24893864; 24865190; 162093343
• PubChem CID: 20984

理论计算性质

• Acid pKa: 4.0374136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6048032
• LogD (pH = 7.4): -5.0819793
• Log P: 0.6331519
• 摩尔折射率: 37.1617 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: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 100-102 °C; 100-102 °C(lit.); 98-103°C
• 沸点: 89-90°C/2mm
• 闪点: 113 °C
• 密度: 1.42

安全信息

• 保存条件: Room Temperature (15-30°C)
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1; 3
• 危险公开号: 36/37/38
• 安全公开号: 26; 26-36; 26-37
• TSCA收录: 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: ≥98.0% (GC); 98%; 98+%
• 级别: purum
• 线性分子式: HOOCCH2C(CH3)2CH2COOH

详细说明

MP Biomedicals - 02157818

Crystalline

MP Biomedicals - 05202721

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D159409

Application
Reactant involved in:
• Cyclodehydration of diols1
• Synthesis of conjugates of betulin derivatives used as anti-HIV agents2
• Preparation of dimeric peptide antagonists of IgG-FcRn interaction3
• Microwave-assisted protection of glutaraldehyde4
• Synthesis of glycyrrhetinic acid derivatives for proteasome inhibition5
• Catalytic, asymmetric transannular aldolizations6

Sigma Aldrich - D4379

包装
25, 100, 250 g in poly bottle
Quality
可含有微量甲苯。
Application
Reactant involved in:
• Cyclodehydration of diols1
• Synthesis of conjugates of betulin derivatives used as anti-HIV agents2
• Preparation of dimeric peptide antagonists of IgG-FcRn interaction3
• Microwave-assisted protection of glutaraldehyde4
• Synthesis of glycyrrhetinic acid derivatives for proteasome inhibition5
• Catalytic, asymmetric transannular aldolizations6
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D4379.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 40340

Application
Reactant involved in:
• Cyclodehydration of diols1
• Synthesis of conjugates of betulin derivatives used as anti-HIV agents2
• Preparation of dimeric peptide antagonists of IgG-FcRn interaction3
• Microwave-assisted protection of glutaraldehyde4
• Synthesis of glycyrrhetinic acid derivatives for proteasome inhibition5
• Catalytic, asymmetric transannular aldolizations6