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Substance Name: 2,2-Dimethylpropanoic acid
RN: 75-98-9
UNII: 813RE8BX41
InChIKey: IUGYQRQAERSCNH-UHFFFAOYSA-N

Classification Code

  • Tumor Data

Molecular Formula

  • C5-H10-O2

Molecular Weight

  • 102.132
 
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Names and Synonyms

Name of Substance

  • 2,2-Dimethylpropanoic acid
  • Pivalic acid

Synonyms

  • 2,2-Dimethylpropanoic acid
  • 2,2-Dimethylpropionic acid
  • 4-02-00-00908 (Beilstein Handbook Reference)
  • Acetic acid, trimethyl-
  • AI3-04165
  • alpha,alpha-Dimethylpropionic acid
  • BRN 0969480
  • EC 200-922-5
  • EINECS 200-922-5
  • HSDB 5211
  • Kyselina 2,2-dimethylpropionova
  • Kyselina 2,2-dimethylpropionova [Czech]
  • Kyselina pivalova
  • Kyselina pivalova [Czech]
  • Neopentanoic acid
  • NSC 65449
  • Pivalic acid
  • Propanoic acid, 2,2-dimethyl-
  • Propionic acid, 2,2-dimethyl-
  • tert-Pentanoic acid
  • Trimethylacetic acid
  • UNII-813RE8BX41
  • Versatic 5

Systematic Names

  • Pivalic acid
  • Propanoic acid, 2,2-dimethyl-

Superlist Names

  • 2,2-Dimethylpropanoic acid
  • Propanoic acid, 2,2-dimethyl-
  • Trimethylacetic acid

Registry Numbers

CAS Registry Number

  • 75-98-9

FDA UNII

  • 813RE8BX41

Related Registry Number

  • 1184-88-9 (hydrochloride salt)

System Generated Number

  • 0000075989

Structure Descriptors

InChI

1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)

InChIKey

IUGYQRQAERSCNH-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)O

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.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 35 deg C   EXP
Boiling Point 164 deg C   EXP
pKa Dissociation Constant 5.031 (none) 25 EXP
log P (octanol-water) 1.48 (none)   EXP
Water Solubility 2.17E+04 mg/L 20 EXP
Vapor Pressure 1.820 mm Hg 25 EST
Henry's Law Constant 2.78E-06 atm-m3/mole 25 EXP
Atmospheric OH Rate Constant 5.90E-13 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.