2,2-dimethylpropanoic acid

• ChemBase ID: 110770
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CC(C)(C)C(=O)O
• Canonical SMILES: OC(=O)C(C)(C)C
• InChI: InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
• InChIKey: IUGYQRQAERSCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropanoic acid
• IUPAC Traditional name: pivalic acid
• Synonyms: Pivalic acid; Trimethylacetic acid; 2,2-Dimethylpropionic acid; Pivalic acid; Neopentanoic acid; trimethylacetic acid; Pivalic acid; NEOPENTANOIC ACID; 三甲基乙酸; 2,2-二甲基丙酸; 三甲基乙酸; 特戊酸

Database IDs

• CAS Number: 75-98-9
• EC Number: 200-922-5
• MDL Number: MFCD00004194
• Beilstein Number: 969480
• Merck Index: 147511
• PubChem SID: 24887586; 162096467; 24887585; 24900421
• PubChem CID: 6417
• CHEBI ID: 45133
• CHEMBL: 322719
• Chemspider ID: 6177
• Wikipedia Title: Pivalic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9282084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9017428
• LogD (pH = 7.4): -0.8606092
• Log P: 1.5761907
• Molar Refractivity: 26.3461 cm^3
• Polarizability: 10.47515 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in alcohol, ether. Slightly soluble in water
• Melting Point: 31-35°C; 32-35 °C(lit.); 35 °C; 35.5°C
• Boiling Point: 163.7 °C; 163.8°C; 163-164 °C(lit.); 163-165°C
• Flash Point: 147.2 °F; 63°C(145°F); 64 °C
• Density: 0.889 g/mL at 25 °C(lit.); 0.905 g/cm^3; 0.91
• Vapor Pressure: 9.75 mmHg ( 60 °C)
• Vapor Density: 3.6 (vs air)

Safety Information

• RTECS: TO7700000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 3261; UN3261
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 21/22-34; R:22-34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312-H314; H314-H318-H302-H312
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99.0% (GC); 98%; 99%
• Grade: puriss.; purum
• Linear Formula: (CH3)3CCO2H

DETAILS

MP Biomedicals - 05216255

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T71803

Packaging
5, 100, 500 mL in glass bottle

REFERENCES

• In the presence of an Ag(II) species (from silver nitrate and ammonium persulfate in TFA), tert-butyl radicals are generated. With quinoline, the 2-tert-butyl substituted derivative is formed in high yield: Tetrahedron, 46, 2525 (1990), whereas for most other carboxylic acids, both 2- and 4-substitution usually occur.