3,3-dimethylpentanedioic acid

• ChemBase ID: 104940
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylpentanedioic acid
• IUPAC Traditional name: β,β-dimethylglutaric acid
• Synonyms: 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; 二甲基谷氨酸; 3,3-二甲基戊二酸

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 4.0374136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6048032
• LogD (pH = 7.4): -5.0819793
• Log P: 0.6331519
• Molar Refractivity: 37.1617 cm^3
• Polarizability: 14.779827 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C; 100-102 °C(lit.); 98-103°C
• Boiling Point: 89-90°C/2mm
• Flash Point: 113 °C
• Density: 1.42

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1; 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%
• Grade: purum
• Linear Formula: HOOCCH2C(CH3)2CH2COOH

DETAILS

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