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Home> Encyclopedia >Pharmaceutical Intermediates>Organic Intermediate>Pharmaceutical
Pivalic acid structure
Pivalic acid structure

Pivalic acid

Iupac Name:2,2-dimethylpropanoic acid
CAS No.: 75-98-9
Molecular Weight:102.133
Modify Date.: 2022-11-05 03:16
Introduction: Pivalic acid is a colored crystalline solid of low toxicity that is soluble in water, ethyl alcohol and diethyl ether. View more+
1. Names and Identifiers
1.1 Name
Pivalic acid
1.2 Synonyms

2, 2-Dimethylpropanoic acid 2,2,2-trimethylacetic acid 2,2-Dimethylpropanoic acid 2,2-Dimethylpropansαure 2,2-Dimethylpropionic acid, Trimethylacetic acid 2,2-dimethylpropionic acid A,A-DIMETHYLPROPIONIC ACID Acetic acid,trimethyl EINECS 200-922-5 MFCD00004194 Neopentanoic acid PIVALIC ACID (TRIMETHYLACETIC ACID) PIVALIC ACID CRUDE Propanoic acid, 2,2-dimethyl- Propanoic acid,2,2-dimethyl tert-Pentanoic acid trimethylacetic acid trimethyl-acetic acid TRIMETHYLACETIC ACID (PIVALIC ACID) trimethyl-aceticaci

1.3 CAS No.
1.4 CID
1.6 Molecular Formula
C5H10O2 (isomer)
1.7 Inchi
1.8 InChkey
1.9 Canonical Smiles
1.10 Isomers Smiles
2. Properties
2.1 Density
2.1 Melting point
2.1 Boiling point
91 to 95° F (USCG, 1999)
2.1 Refractive index
2.1 Flash Point
147.2° F (USCG, 1999)
2.2 Precise Quality
2.2 PSA
2.2 logP
2.2 Solubility
2.3 VaporDensity
3.6 (vs air)
2.4 Appearance
white crystalline low melting mass
2.5 Storage
Ambient temperatures.
2.6 Chemical Properties
white crystalline low melting mass
2.7 Color/Form
Colorless cyrstals
2.8 Decomposition
When heated to decomposition it emits acrid smoke and irritating fumes.
2.9 Physical
TRIMETHYLACETIC ACID; is a colored crystalline solid of low toxicity that is soluble in water;, ethyl alcohol; and diethyl ether;.
2.10 pKa
5.03(at 25℃)
2.11 Water Solubility
25 g/L (20 oC)
2.12 Spectral Properties
Index of refraction: 1.3931 at 36.5 deg C/D
IR: 6355 (Sadtler Research Laboratories Prism Collection)
NMR: 16038 (Sadtler Research Laboratories Spectral Collection)
MASS: 63363 (NIST/EPA/MSDC Mass Spectral database, 1990 version)
2.13 StorageTemp
Store below +30°C.
3. Use and Manufacturing
3.1 General Description
Pivalic acid is a colored crystalline solid of low toxicity that is soluble in water, ethyl alcohol and diethyl ether.
3.2 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 135 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 1 of 135 companies. For more detailed information, please visit ECHA C&L website

Of the 8 notification(s) provided by 134 of 135 companies with hazard statement code(s):

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (20.15%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (19.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H315 (80.6%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (79.85%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H331 (50%): Toxic if inhaled [Danger Acute toxicity, inhalation]
H332 (29.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P311, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
3.3 Methods of Manufacturing
Prepared by the reaction of tert-butylmagnesium chloride; and carbon dioxide;.
3.4 Purification Methods
Fractionally distil the acid under reduced pressure, then fractionally crystallise it from its melt. Recrystallise it from *benzene. [Beilstein 2 IV 908.] Pivalic acid Preparation Products And Raw materials Raw materials
4. Safety and Handling
4.1 Symbol
4.1 Hazard Codes
4.1 Signal Word
4.1 Risk Statements
4.1 Safety Statements
4.1 Packing Group
4.1 Octanol/Water Partition Coefficient
log Kow = 1.48
4.2 Fire Hazard
COMBUSTIBLE. Produces vapors irritating to eyes and skin. Decomposes to produce acrid smoke and fumes.
4.3 Other Preventative Measures
If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Use water spray to disperse vapors and dilute standing pools of liquid..
Personnel protection: Avoid breathing vapors. Keep upwind. ... Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
4.4 Hazard Class
4.4 Hazard Declaration
H302 + H312; H314
4.4 Cleanup Methods
Collect leaking liquid in sealable containers. If solid: sweep spilled substance into containers; if appropriate, moisten first to prevent dusting. Wash away remainder with plenty of water. (Extra personal protection: A/P2 filter respirator for organic vapour and harmful dust).
Environmental considerations: Land spill: Dig a pit, pond, lagoon, holding area to contain liquid or solid material. Dike surface flow using soil, sand bags, foamed polyurethane, or foamed concrete. Absorb bulk liquid with fly ash, cement powder, or commercial sorbents /SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be sealed with an impermeable flexible membrane liner./
Environmental considerations: Water spill: Use natural barriers or oil spill control booms to limit spill travel. Remove trapped material with suction hoses.
Environmental considerations: Air spill: Apply water spray or mist to knock down vapors.
4.5 DisposalMethods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
UN 3261 8/PG 2
4.6 Fire Fighting Procedures
Powder, alcohol-resistant foam, water spray, carbon dioxide.
If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use "alcohol" foam, dry chemical, or carbon dioxide.
4.7 FirePotential
4.8 Safety Profile
Moderately toxic byingestion and skin contact. Questionablecarcinogen with experimental tumorigenicdata. When heated to decomposition itemits acrid smoke and irritating fumes.
4.9 Caution Statement
P280-P305 + P351 + P338-P310
4.9 Formulations/Preparations
>99% pure
4.10 WGK Germany
4.10 RTECS
4.10 Protective Equipment and Clothing
The substance irritates the eyes, the skin and the respiratory tract.
4.11 Skin, Eye, and Respiratory Irritations
The substance irritates the eyes, the skin and the respiratory tract.
4.12 Safety

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

4.13 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 .

4.14 Toxicity

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.


2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 3

2.2 GHS label elements, including precautionary statements

Signal word


Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H331 Toxic if inhaled

Precautionary statement(s)

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.


P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/\u2026


P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.


P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification


8. Other Information
8.0 Merck
8.1 BRN
8.2 Chemical Properties
white crystalline low melting mass
8.3 Uses
Pivalic Acid is a metabolite of oral cephem (β-lactam) antibiotics such as S-1108, containing pivaloyl moieties.
8.4 Uses
Pivalic acid can be employed:
  • As a co-catalyst with palladium for the arylation of unactivated arenes and N-heterocycles.
  • As an additive to facilitate the carbonylative suzuki reactions to synthesize biaryl ketones from aryl iodides and arylboronic acids by using palladium nanoparticles as catalyst.
  • In the cyclization reaction of benzamides with alkynes to synthesize isoquinolones in the presence of 8-aminoquinoline ligand and cobalt catalyst.

8.5 Usage
Trimethylacetic acid can be used as an internal chemical-shift standard for NMR of aqueous solutions. It is a metabolite of oral cephem (β-lactam) antibiotics such as S-1108, containing pivaloyl moieties.
9. Computational chemical data
  • Molecular Weight: 102.133g/mol
  • Molecular Formula: C5H10O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 102.068079557
  • Monoisotopic Mass: 102.068079557
  • Complexity: 78.6
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 37.3
  • Heavy Atom Count: 7
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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