Pivalic acid supplier | CasNO.75-98-9

Name
2,2-Dimethylpropanoic acid
EINECS 200-922-5
CAS No. 75-98-9
Article Data333
CAS DataBase
Density 0.965 g/cm³
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-;
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

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;

: 630-19-3
pivalaldehyde

: 75-98-9
Trimethylacetic acid

Conditions

Conditions	Yield
With C4H11FeMo6NO24(3-)*3C16H36N(1+); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 8h; Green chemistry;	99%
With 4H3N4H(1+)CuMo6O18(OH)6(4-); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 12h;	99%
With C22H42CoN4O4(1+)C4H10OC24H20B(1-) In methanol; acetonitrile at 25℃;	94%

: 75-97-8
3,3-dimethyl-butan-2-one

: 75-98-9
Trimethylacetic acid

Conditions

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%

: 754-10-9
2,2-dimethylpropionamide

: 75-98-9
Trimethylacetic acid

Conditions

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;

: 75-84-3
2,2-dimethyl-propanol-1

: 75-98-9
Trimethylacetic acid

Conditions

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%

: 2,2-dimethylpropionic acid, 4-methoxybenzyl ester

: 75-98-9
Trimethylacetic acid

Conditions

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%

: (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

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

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

...Expand

: 157843-81-7
3,5-Dimethoxybenzyl pivalate

A: 4179-19-5
1,3-dimethoxy-5-methylbenzene

B: 75-98-9
Trimethylacetic acid

Conditions

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

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%

: 67-56-1
methanol

: 72681-59-5
1-naphthylmethyl 2,2-dimethylpropanoate

A: 20411-45-4
1-neopentylnaphthalene

B: 5903-23-1
1-(methoxymethyl)naphthalene

C: 75-98-9
Trimethylacetic acid

Conditions

Conditions	Yield
at 20℃; Rate constant; Quantum yield; Irradiation;	A 9% B 71% C n/a

...Expand

: 630-18-2
tert-butyl isocyanide

A: 652-11-9
3,4,5,6-tetrafluorophthalimide

B: 75-98-9
Trimethylacetic acid

Conditions

Conditions	Yield
With 3,4,5,6-tetrafluorophthalic acid at 180℃; for 120h;	A n/a B 70%

: 75-84-3
2,2-dimethyl-propanol-1

A: 5340-26-1
neopentyl pivalate

B: 75-98-9
Trimethylacetic acid

Conditions

Conditions	Yield
With sodium bromate; sodium hydrogensulfite for 2h; Ambient temperature;	A 70% B 4%

: 754-10-9
2,2-dimethylpropionamide

A: 652-11-9
3,4,5,6-tetrafluorophthalimide

B: 75-98-9
Trimethylacetic acid

Conditions

Conditions	Yield
With 4,5,6,7-tetrafluoroisobenzofuran-1,3-dione at 155℃; for 120h;	A n/a B 68%

: 7210-81-3
N-neopentylaniline

A: 26029-60-7
N-(neopentylidene)aniline

B: 75-98-9
Trimethylacetic acid

Conditions

Conditions	Yield
With iron(III) porphyrin(1+); iodosylbenzene In dichloromethane at 0℃; for 4h;	A 65% B 9%

: 75-84-3
2,2-dimethyl-propanol-1

A: 630-19-3
pivalaldehyde

B: 75-98-9
Trimethylacetic acid

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; chromium tetra(tert-butoxide) In benzene at 20℃; for 24h;	A 15% B 61%

: 815-17-8
trimethylpyruvic acid

: 75-98-9
Trimethylacetic acid

Conditions

Conditions	Yield
With quinoline; oxygen; cobalt(II) acetate; copper at 110 - 120℃; for 1.25h;	60%
With quinoline; oxygen; cobalt(II) acetate; copper at 110 - 120℃; for 1.25h; Product distribution; var. cat. syst.;
With silver(l) oxide
With chromic acid
With dihydrogen peroxide

: t-Bu-oxycarbonylcobalt tetracarbonyl

A: 15226-74-1, 61091-28-9, 61117-58-6
dicobalt octacarbonyl

B: 15041-50-6
tetracobaltdodecacarbonyl

C: 124-38-9
carbon dioxide

D: 75-65-0
tert-butyl alcohol

E: 75-98-9
Trimethylacetic acid

Conditions

Conditions	Yield
With carbon monoxide thermal decompn. of alkoxycarbonylcobalt tetracarbonyl at 60°C at 1 bar of CO, further products;	A n/a B 60-70 C n/a D 60% E 30%

...Expand

: 630-19-3
pivalaldehyde

A: 75-65-0
tert-butyl alcohol

B: 75-98-9
Trimethylacetic acid

Conditions

Conditions	Yield
With dihydrogen peroxide; 7-(trifluoromethyl)-1,10-ethyleneisoalloxazinium chloride In water; acetonitrile at 85℃; for 18h;	A 40 %Spectr. B 60%

: 1426824-99-8
2-phenylpropane-1,2-diyl bis(2,2-dimethylpropanoate)

A: 98-83-9
isopropenylbenzene

B: 75-98-9
Trimethylacetic acid

Conditions

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 72h; Inert atmosphere; Glovebox; UV-irradiation;	A 21% B 59%

: 62-53-3
aniline

: 75-98-9
Trimethylacetic acid

: 6625-74-7
N-pivaloylaniline

Conditions

Conditions	Yield
With diphosphorus tetraiodide In tetrachloromethane; dichloromethane Heating;	100%
With TEA; diphenyl (2,3-dihydro-2-thioxo-3-benzoxazolyl)phosphonate In various solvent(s) for 2h; Ambient temperature;	99%
With triethylamine; Phenyl N-phenylphosphoramidochloridate In dichloromethane for 1.5h; Ambient temperature;	91%

: 108-69-0
3,5-dimethylaminoaniline

: 75-98-9
Trimethylacetic acid

: 86489-67-0
N-(3,5-dimethylphenyl)pivalamide

Conditions

Conditions	Yield
With diphosphorus tetraiodide In tetrachloromethane; dichloromethane Heating;	100%

: 87-62-7
2,6-dimethylaniline

: 75-98-9
Trimethylacetic acid

: 39627-97-9
2,2-dimethyl-N-(2,6-dimethylphenyl)propionamide

Conditions

Conditions	Yield
With diphosphorus tetraiodide In tetrachloromethane; dichloromethane Heating;	100%

: 100-46-9
benzylamine

: 75-98-9
Trimethylacetic acid

: 26209-45-0
N-benzyl-2,2-dimethylpropanamide

Conditions

Conditions	Yield
With diphosphorus tetraiodide In tetrachloromethane; dichloromethane Heating;	100%
With tetramethylorthosilicate In toluene at 110℃; for 20h; Inert atmosphere;	99%
With 4,5,6,7-tetrachlorobenzo[d][1,3,2]dioxaborole In o-xylene for 15h; Heating;	94%

: 96-53-7
2-mercaptothiazoline

: 75-98-9
Trimethylacetic acid

: 138459-91-3
3-pivaloyl-1,3-thiazolidine-2-thione

Conditions

Conditions	Yield
With 2,6-dimethylpyridine; 2-chloro-1,3-dimethylimidazolinium chloride In dichloromethane at 20℃; for 72h; Acylation;	100%

: 75-98-9
Trimethylacetic acid

: 14271-99-9
lithium trimethylacetate

Conditions

Conditions	Yield
With methyllithium In tetrahydrofuran; diethyl ether at 0℃; for 0.75h; Inert atmosphere;	100%
With lithium hydroxide monohydrate In methanol at 40℃; for 1h;	89%
With lithium hydroxide monohydrate In water at 140℃; Heating;	88%
With lithium hydroxide In water

: 557-20-0
diethylzinc

: 75-98-9
Trimethylacetic acid

: zinc trimethylacetate

Conditions

Conditions	Yield
In tetrahydrofuran at 0 - 25℃; for 1.5h; Inert atmosphere;	100%
In tetrahydrofuran at 0 - 22℃; Inert atmosphere; Schlenk technique;	100%
In tetrahydrofuran at 0 - 25℃; for 1.5h; Inert atmosphere;	100%

: 855743-28-1
2-(2-nitrophenyl)but-3-en-1-ol

: 75-98-9
Trimethylacetic acid

: 1441228-44-9
2-(2-nitrophenyl)but-3-en-1-yl pivalate

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In dichloromethane for 4h; Inert atmosphere; Reflux;	100%

: 75-98-9
Trimethylacetic acid

: 123133-75-5
magnesium trimethylacetate

Conditions

Conditions	Yield
With dibutylmagnesium In tetrahydrofuran; hexane at 0 - 25℃; for 6.5h; Inert atmosphere; Schlenk technique;	100%
With dibutylmagnesium In tetrahydrofuran; hexane at 0 - 25℃; for 6.5h; Inert atmosphere; Schlenk technique;	100%

: 25015-63-8
4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane

: 75-98-9
Trimethylacetic acid

: PivOBpin

Conditions

Conditions	Yield
In toluene at 20℃; for 3.25h; Glovebox;	100%

: 100-51-6
benzyl alcohol

: 75-98-9
Trimethylacetic acid

: 2094-69-1
benzyl pivalate

Conditions

Conditions	Yield
With diphenylphosphinopolystyrene; diethylazodicarboxylate In tetrahydrofuran at 25℃; for 4h;	99%
With pyridine; 2,4,6-trinitrochlorobenzene for 3h;	95%
With triethylamine In dichloromethane 1.) 0 deg C; 2.) to room temperature and 1 h;	79%

: 524-38-9
N-hydroxyphthalimide

: 75-98-9
Trimethylacetic acid

: 84379-72-6
1,3-dioxoisoindolin-2-yl 3,3-dimethylbutanoate

Conditions

Conditions	Yield
Stage #1: Trimethylacetic acid With dmap; dicyclohexyl-carbodiimide In tetrahydrofuran for 0.0166667h; Schlenk technique; Inert atmosphere; Stage #2: N-hydroxyphthalimide In tetrahydrofuran at 20℃; for 24h; Inert atmosphere; Schlenk technique;	99%
With dmap; diisopropyl-carbodiimide In dichloromethane at 20℃; for 5h;	98%
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃;	95%

: 497233-85-9
N4-{3-[4-(3-aminopropyl)piperazino]propyl}-7-chloroquinolin-4-amine

: 75-98-9
Trimethylacetic acid

: N-(3-{4-[3-(7-chloro-quinolin-4-ylamino)-propyl]-piperazin-1-yl}-propyl)-2,2-dimethyl-propionamide

Conditions

Conditions	Yield
With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 4h;	99%

: 532976-84-4
(1S,4aR,5S,7aS)-7-[(2,2-dimethyl-1-oxopropoxy)methyl]-1,4a,5,7a-tetrahydro-5-hydroxycyclopenta[c]pyran-1-yl 2,3,4,6-tetrakis-O-(2,2-dimethyl-1-oxopropyl)-β-D-glucopyranoside

: 75-98-9
Trimethylacetic acid

: 532976-86-6
(1S,4aR,5R,7aS)-5-(2,2-dimethyl-1-oxopropoxy)-7-[(2,2-dimethyl-1-oxopropoxy)methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl 2,3,4,6-tetrakis-O-(2,2-dimethyl-1-oxopropyl)-β-D-glucopyranoside

Conditions

Conditions	Yield
With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at 0 - 20℃; for 1.91667h; modified Mitsunobu reaction;	99%

: 874910-51-7
2-chloro-3-(4-tetrahydropyranyl)-3-oxopropanoic acid methyl ester

: 75-98-9
Trimethylacetic acid

: 2-pivaloyloxy-3-(4-tetrahydropyranyl)-3-oxopropanoic acid methyl ester

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃; for 16h;	99%

: bis(η-cyclopentadienyl)hydridophenyltungsten

: 75-98-9
Trimethylacetic acid

: bis(cyclopentadienyl)(hydrido)(pivalato)tungsten(IV)

Conditions

Conditions	Yield
In diethyl ether byproducts: C6H6; addn. of diethyl ether to a mixture of the starting complex and the carboxylic acid, stirring at room temp. for 48 h, all steps under N2 or Ar; filtn. of ppt.;	99%

: 67-51-6
3,5-dimethyl-1H-pyrazole

: 71-48-7, 917-69-1, 5931-89-5, 55881-15-7, 68931-68-0, 68931-69-1, 93029-27-7
cobalt(II) acetate

: 75-98-9
Trimethylacetic acid

: 615251-39-3
bis(3,5-dimethylpyrazole)bis(trimethylacetato)bis(μ-N,N'-3,5-dimethylpyrazolato)dicobalt(II)

Conditions

Conditions	Yield
With triethylamine In hexane byproducts: (C2H5)3NHOOCC(CH3)3; under Ar atm.; aq. cobalt acetate and pivalic acid were fused at 165°C; cooled; excess of ligand, Et3N added; 22°C; suspn. dissolved in hexane; allowed to stand for 1 d at 5°C; crystals washed (hexane); dried in flowing Ar; elem. anal.;	99%

...Expand

: 21205-91-4
9-borabicyclo[3.3.1]nonane dimer

: 75-98-9
Trimethylacetic acid

: 169695-35-6
9-pivaloyloxy-9-borabicyclo[3.3.1]nonane, dimer

Conditions

Conditions	Yield
In 1,2-dimethoxyethane byproducts: H2; (inert atmosphere); 40°C, 2 d; evapn. (20°C/0.01 Torr); elem. anal.;	99%

: 110-86-1
pyridine

: 950990-97-3
[Ce(o-(tert-butyl)phenol(-H))3(tetrahydrofuran)3]

: 75-98-9
Trimethylacetic acid

: 950991-05-6
[Ce(o-(tert-butyl)phenol(-H))(μ-trimethylacetate)(μC-trimethylacetate)(pyridine)2]2

Conditions

Conditions	Yield
In pyridine under inert atm., Schlenk techniques; soln. of Ce compd. (0.32 mmol) andacid (0.65 mmol) stirred for 12 h; crystd. on storage, elem. anal.;	99%

...Expand

Pivalic acid Chemical Properties

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

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: Corrosive 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 .

Product Name

2,2-Dimethylpropanoic acid

Synthetic route

Pivalic acid Chemical Properties

Pivalic acid Toxicity Data With Reference

Pivalic acid Safety Profile

Pivalic acid Specification

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