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75-98-9

Basic Information
CAS No.: 75-98-9
Name: Pivalic acid
Article Data: 333
Cas Database
Molecular Structure:
Molecular Structure of 75-98-9 (Pivalic acid)
Formula: C5H10O2
Molecular Weight: 102.133
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-;
EINECS: 200-922-5
Density: 0.965 g/cm3
Melting Point: 32-35 °C
Boiling Point: 166.2 °C at 760 mmHg
Flash Point: 68.3 °C
Solubility: 25 g/L (20 °C) in water
Appearance: white crystalline low melting mass
Hazard Symbols: CorrosiveC
Risk Codes: 21/22-34
Safety: 26-36/37/39-45
Transport Information: UN 3261 8/PG 2
PSA: 37.30000
LogP: 1.11710
Synthetic route
598-98-1

Methyl pivalate

A

4346-64-9

selenoanisole

B

75-98-9

Trimethylacetic acid

Conditions
ConditionsYield
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;
630-19-3

pivalaldehyde

75-98-9

Trimethylacetic acid

Conditions
ConditionsYield
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%
75-97-8

3,3-dimethyl-butan-2-one

75-98-9

Trimethylacetic acid

Conditions
ConditionsYield
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 water83.8%
754-10-9

2,2-dimethylpropionamide

75-98-9

Trimethylacetic acid

Conditions
ConditionsYield
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;
75-84-3

2,2-dimethyl-propanol-1

75-98-9

Trimethylacetic acid

Conditions
ConditionsYield
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%

2,2-dimethylpropionic acid, 4-methoxybenzyl ester

75-98-9

Trimethylacetic acid

Conditions
ConditionsYield
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%

(4R-cis)-6-(2-aminoethyl)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxane pivalate salt

125971-96-2

2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide

75-98-9

Trimethylacetic acid

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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%
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    Trimethylacetic acid Product Name: Trimethylacetic acid Molecular Weight: 102.13 CAS NO: 75-98-9 EC NO: 200-922-5 Molecular Formula: C5H1

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    CAS No.: 75-98-9 Other Names: Trimethylacetic acid MF: C5H10O2 EINECS No.: 200-922-5 Place of Origin: Anhui, China (Mainland) Type: Agrochemical Intermediates, Pharmaceutical Intermediates Purity: 99% Brand Name: TNJ

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  • CAS NO.75-98-9 Pivalic acid

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Chemistry

Molecular Structure of Pivalic acid (CAS NO.75-98-9):

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 

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.

Safety Profile

Safety Information of Pivalic acid (CAS NO.75-98-9):
Hazard Codes: CorrosiveC
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

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 .