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Home> Encyclopedia > Hot Product Listed T   > Trimethylacetic acid
75-98-9 structure

Trimethylacetic acid

Iupac Name:2,2-dimethylpropanoic acid
CAS No.:75-98-9
EINECS(EC#): 200-922-5
Molecular Weight:102.133
Molecular Formula:C5H10O2 (isomer)
Names and Identifiers
Synonyms

.alpha.,.alpha.-dimethylpropionic acid 1184-88-9 (hydrochloride salt) 16419-EP2275401A1 16419-EP2281563A1 16419-EP2289890A1 16419-EP2305646A1 16419-EP2311842A2 16419-EP2316459A1 2,2 dimethylpropanoic acid 2,2,2-trimethylacetic acid 2,2,-dimethylpropionic acid 2,2-dimethylpropanoic acid 2,2-dimethyl-propanoic acid 2,2-dimethylpropionic acid 2,2-dimethyl-propionic acid 6745-EP1441224A2 6745-EP2275401A1 6745-EP2277861A1 6745-EP2289883A1 6745-EP2292590A2 6745-EP2292597A1 6745-EP2298763A1 6745-EP2298767A1 6745-EP2298772A1 6745-EP2298779A1 6745-EP2308839A1 6745-EP2308858A1 6745-EP2311816A1 6745-EP2311817A1 6745-EP2374790A1 813RE8BX41 AB1002486 AC1L1MHI AC1Q1LRO AC1Q5RPB acetic acid, trimethyl- acide 2,2-dimethylpropanoique acide pivalique acido pivalico ACMC-209P14 ai3-04165 AJ-08308 AK-76938 AKOS000119013 alpha,alpha-dimethylpropionic acid AN-23884 BC207643 BP-30032 brn 0969480 CHEBI:45133 CHEMBL322719 CTK2H7092 dimethylpropionic acid dimethylpropionic acid (related) dsstox_cid_6432 DTXSID8026432 EBD16617 einecs 200-922-5 F2191-0097 hsdb 5211 IUGYQRQAERSCNH-UHFFFAOYSA-N KS-00000145 kyselina 2,2-dimethylpropionova [czech] kyselina pivalova kyselina pivalova [czech] LMFA01020073 LS-117395 LTBB002836 M-6153 mfcd00004194 MOLPORT-001-779-774 NCGC00248606-01 NCGC00257979-01 neopentanoic acid neovaleric acid nsc 65449 nsc65449 nsc-65449 P0461 PA pivalic acid pivalic acid, 99% pivalicacid pivalinsaeure pivaloic acid pivoh propanoic acid, 2,2-dimethyl- propionic acid, 2,2-dimethyl- RP18767 RTX-012537 S04-0120 SC-16199 SCHEMBL3613 ST2413688 tert-butyl carboxylic acid tert-c4h9cooh tert-pentanoic acid TRA0076585 trimethyl acetic acid trimethylacetic acid trimethyl-acetic acid versatic 5 wln: qvx1&1&1 ZINC7993

Inchi
InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
InChkey
IUGYQRQAERSCNH-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)C(=O)O
Properties
Appearance
white crystalline low melting mass
Density
0.905
Melting Point
33-36℃
Boiling Point
91 to 95° F (USCG, 1999)
Vapour
9.75 mm Hg ( 60 °C)
Refractive Index
1.393
Flash Point
147.2° F (USCG, 1999)
Solubility
25 g/L (20 °C) in water
Color/Form
Colorless cyrstals
Needles
Other physical and chemical properties
TRIMETHYLACETIC ACID; is a colored crystalline solid of low toxicity that is soluble in water;, ethyl alcohol; and diethyl ether;.
HS Code
2915600000
Storage temp
2-8°C
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)
Safety and Handling
Hazard Codes
C
Risk Statements
R21/22;R34
Safety Statements
S26;S36/37/39;S45
HazardClass
8
Hazard Note
H302 + H312; H314
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

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.

PackingGroup
II
Skin, Eye, and Respiratory Irritations
The substance irritates the eyes, the skin and the respiratory tract.
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.
Transport
UN 3261 8/PG 2
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.
Fire Potential
Combustible.
Formulations/Preparations
>99% pure
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.
Protective Equipment and Clothing
The substance irritates the eyes, the skin and the respiratory tract.
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 .

Octanol/Water Partition Coefficient
log Kow = 1.48
Disposal Methods
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.
MSDS

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

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H331 Toxic if inhaled

Precautionary statement(s)
Prevention

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.

Response

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

Storage

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

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:102.133g/mol
  • Molecular Formula:C5H10O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.5
  • Exact Mass:102.068
  • Monoisotopic Mass:102.068
  • Complexity:78.6
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgAI AACQCAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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