2,2-dimethylpentanedioic acid

• ChemBase ID: 79562
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: OC(=O)CCC(C(=O)O)(C)C
• Canonical SMILES: OC(=O)CCC(C(=O)O)(C)C
• InChI: InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: BTUDGPVTCYNYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpentanedioic acid
• IUPAC Traditional name: glutaric acid, 2,2-dimethyl-
• Synonyms: 2,2-Dimethylglutaric acid; 2,2-Dimethylpentane-1,5-dioic acid; α,α-DIMETHYLGLUTARIC ACID (2,2); 2,2-dimethylpentanedioic acid; 2,2-Dimethylpentanedioc acid; 1,1-O-Dimethylpropane-1,3-dicarboxylic acid; 2,2-Dimethylglutaric acid; 2,2-二甲基戊二酸

Database IDs

• CAS Number: 681-57-2
• EC Number: 211-655-9
• MDL Number: MFCD00004197
• Beilstein Number: 1768501
• PubChem SID: 24852317; 162044325; 24864891
• PubChem CID: 12681

CALCULATED PROPERTIES

• Acid pKa: 3.9977036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1613126
• LogD (pH = 7.4): -4.625469
• Log P: 1.1450863
• Molar Refractivity: 37.2135 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: 82 - 86°C; 82-86 °C; 82-86 °C(lit.); 83-85°C
• Hydrophobicity(logP): 0.803

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-24/25; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; ≥98.0% (T); 95%; 98%; 98+%
• Grade: purum
• Linear Formula: HOOCCH2CH2C(CH3)2COOH

DETAILS

MP Biomedicals - 05210057

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 205265

Packaging
25 g in poly bottle