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Cas Database |
| Name |
Pivalic acid |
EINECS | 200-922-5 |
| CAS No. | 75-98-9 | Density | 0.965 g/cm3 |
| PSA | 37.30000 | LogP | 1.11710 |
| Solubility | 25 g/L (20 °C) in water | Melting Point |
32-35 °C |
| Formula | C5H10O2 | Boiling Point | 166.2 °C at 760 mmHg |
| Molecular Weight | 102.133 | Flash Point | 68.3 °C |
| Transport Information | UN 3261 8/PG 2 | Appearance | white crystalline low melting mass |
| Safety | 26-36/37/39-45 | Risk Codes | 21/22-34 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
Pivalicacid (7CI,8CI);2,2,2-Trimethylacetic acid;2,2-Dimethylpropanoic acid;2,2-Dimethylpropionic acid;NSC 65449;Neopentanoic acid;Neovaleric acid;Trimethylacetic acid;Trimethylmethanecarboxylic acid;Versatic 5 acid;tert-Pentanoic acid;a,a-Dimethylpropionic acid;Propanoic acid,2,2-dimethyl-; |
Article Data | 333 |
Pivalic acid Synthetic route
| Conditions | Yield |
|---|---|
| With benzeneselenolate ion Mechanism; reaction of esters with phenyl selenide anion; | A 100% B 98% |
| With Benzeneselenol; sodium hydride 1.) THF, 2.) HMPA, 6 h, reflux; Yield given. Multistep reaction. Yields of byproduct given; |
| Conditions | Yield |
|---|---|
| With C4H11FeMo6NO24(3-)*3C16H36N(1+); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 8h; Green chemistry; | 99% |
| With 4H3N*4H(1+)*CuMo6O18(OH)6(4-); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 12h; | 99% |
| With C22H42CoN4O4(1+)*C4H10O*C24H20B(1-) In methanol; acetonitrile at 25℃; | 94% |
| Conditions | Yield |
|---|---|
| With tetrachloromethane; sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride In dichloromethane for 2h; | 96% |
| With sodium hypochlorite; lithium hypochlorite In ethanol at 77℃; for 8h; | 84% |
| With sodium hypochlorite; sulfuric acid In water | 83.8% |
| Conditions | Yield |
|---|---|
| With benzene-1,2-dicarboxylic acid at 250℃; under 7600 Torr; for 0.25h; microwave irradiation; | 96% |
| With phthalic anhydride at 240 - 250℃; under 3040 Torr; for 0.583333h; Hydrolysis; | 91% |
| With niobium(V) oxide; water In neat (no solvent) for 20h; Reflux; Inert atmosphere; | 91% |
| With sulfuric acid; cis-nitrous acid at 25℃; Thermodynamic data; E; other aliphatic and aromatic primary amides; |
| Conditions | Yield |
|---|---|
| With 1-hydroxy-1H-1,2,3-benziodoxathiole 1,3,3-trioxide; Oxone; cetyltrimethylammonim bromide In water at 100℃; for 24h; Green chemistry; chemoselective reaction; | 93% |
| With sodium hypochlorite; nickel dichloride In dichloromethane; water at 0 - 20℃; for 4h; | 88% |
| With 4-acetylamino-2,2,6,6-tetramethylpiperidine-1-oxoammonium tetrafluoroborate In water; acetonitrile at 20℃; for 480h; | 88% |
- 75-98-9
Trimethylacetic acid
| Conditions | Yield |
|---|---|
| With N1,N1,N12,N12-tetramethyl-7,8-dihydro-6H-dipyrido[1,2-a:2,1'-c][1,4]diazepine-2,12-diamine In N,N-dimethyl-formamide for 24h; Inert atmosphere; Glovebox; UV-irradiation; | 83% |
- 125971-96-2
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
- 75-98-9
Trimethylacetic acid
| Conditions | Yield |
|---|---|
| In toluene for 27h; Heating / reflux; | 80.1% |
- 120-72-9
indole
- 1538-75-6
2,2-dimethylpropanoic anhydride
A
- 69622-35-1
1-(1H-indol-3-yl)-2,2-dimethyl-1-propanone
B
- 75-98-9
Trimethylacetic acid
| Conditions | Yield |
|---|---|
| With Cl(1-)*C5H14NO(1+)*3ZnCl2 at 120℃; for 0.166667h; Friedel-Crafts Acylation; Microwave irradiation; Green chemistry; regioselective reaction; | A 79% B n/a |
- 157843-81-7
3,5-Dimethoxybenzyl pivalate
A
- 4179-19-5
1,3-dimethoxy-5-methylbenzene
B
- 75-98-9
Trimethylacetic acid
| Conditions | Yield |
|---|---|
| With N1,N1,N12,N12-tetramethyl-7,8-dihydro-6H-dipyrido[1,2-a:2,1'-c][1,4]diazepine-2,12-diamine In N,N-dimethyl-formamide for 24h; Inert atmosphere; Glovebox; UV-irradiation; | A 9% B 78% |
- 157843-82-8
3,4,5-Trimethoxybenzyl pivalate
A
- 6443-69-2
3,4,5-trimethoxytoluene
B
- 75-98-9
Trimethylacetic acid
| Conditions | Yield |
|---|---|
| With N1,N1,N12,N12-tetramethyl-7,8-dihydro-6H-dipyrido[1,2-a:2,1'-c][1,4]diazepine-2,12-diamine In N,N-dimethyl-formamide for 24h; Inert atmosphere; Glovebox; UV-irradiation; | A 11% B 73% |
Pivalic acid Chemical Properties
Molecular Structure of Pivalic acid (CAS NO.75-98-9):
.gif)
IUPAC Name: 2,2-Dimethylpropanoic acid
Canonical SMILES: CC(C)(C)C(=O)O
InChI: InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
InChIKey: IUGYQRQAERSCNH-UHFFFAOYSA-N
Molecular Weight: 102.1317 [g/mol]
Molecular Formula: C5H10O2
XLogP3: 1.5
H-Bond Donor: 1
H-Bond Acceptor: 2
EINECS: 200-922-5
Product Categories: Intermediates
Appearance: white crystalline low melting mass
Melting Point: 32-35 °C(lit.)
Index of Refraction: 1.419
Molar Refractivity: 26.74 cm3
Molar Volume: 105.7 cm3
Surface Tension: 30.2 dyne/cm
Density: 0.965 g/cm3
Flash Point: 68.3 °C
Enthalpy of Vaporization: 44.41 kJ/mol
Boiling Point: 166.2 °C at 760 mmHg
Vapour Pressure: 0.907 mmHg at 25 °C
storage temp.: 2-8°C
Water Solubility: 25 g/L (20 °C)
Classification Code: Tumor data
Pivalic acid Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 900mg/kg (900mg/kg) | "Kirk-Othmer Encyclopedia of Chemical Technology," 3rd ed., Grayson, M., and D. Eckroth, eds. New York, John Wiley & Sons, Inc., 1978Vol. 4, Pg. 863, 1978. | |
| rat | LD50 | skin | 1900mg/kg (1900mg/kg) | "Kirk-Othmer Encyclopedia of Chemical Technology," 3rd ed., Grayson, M., and D. Eckroth, eds. New York, John Wiley & Sons, Inc., 1978Vol. 4, Pg. 863, 1978. |
Pivalic acid Safety Profile
Safety Information of Pivalic acid (CAS NO.75-98-9):
Hazard Codes: 
C
Risk Statements: 21/22-34
R21/22:Harmful in contact with skin and if swallowed.
R34:Causes burns.
Safety Statements: 26-36/37/39-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 3261 8/PG 2
WGK Germany: 1
RTECS: TO7700000
HazardClass: 8
PackingGroup: II
Pivalic acid Specification
Pivalic acid (CAS NO.75-98-9), its Synonyms are 2,2-Dimethylpropanoic acid ; 2,2-Dimethylpropionic acid ; Acetic acid, trimethyl- ; Kyselina 2,2-dimethylpropionova ; Neopentanoic acid ; Propanoic acid, 2,2-dimethyl- ; Propionic acid, 2,2-dimethyl- ; Trimethylacetic acid ; Versatic 5 ; alpha,alpha-Dimethylpropionic acid ; tert-Pentanoic acid .
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