2,2-dimethylbutanoic acid

• ChemBase ID: 140134
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CCC(C)(C)C(=O)O
• Canonical SMILES: CCC(C(=O)O)(C)C
• InChI: InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
• InChIKey: VUAXHMVRKOTJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylbutanoic acid
• IUPAC Traditional name: 2,2-dimethyl butyric acid
• Synonyms: 2,2-Dimethylbutyric acid; 2,2-dimethylbutanoic acid; 2,2-二甲基丁酸

Database IDs

• CAS Number: 595-37-9
• EC Number: 209-865-0
• MDL Number: MFCD00004200
• Beilstein Number: 1720666
• PubChem SID: 162234378; 24893468
• PubChem CID: 11684

CALCULATED PROPERTIES

• Acid pKa: 5.000904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4025198
• LogD (pH = 7.4): -0.34903407
• Log P: 2.0207593
• Molar Refractivity: 30.9471 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -14°C
• Boiling Point: 186°C; 94-96 °C/5 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C; 90°C(194°F)
• Density: 0.926; 0.928 g/mL at 25 °C(lit.)
• Refractive Index: 1.4154; n20/D 1.4154(lit.)
• Hydrophobicity(logP): 1.792

Safety Information

• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34; 36/37/38
• Safety Statements: 26-36/37; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H314-H318-H227; H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: C2H5C(CH3)2CO2H

DETAILS

Sigma Aldrich - D152609

Packaging
5, 25 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D152609.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.