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Substance Name: Tiglic acid
RN: 80-59-1
UNII: I5792N03HC
InChIKey: UIERETOOQGIECD-ONEGZZNKSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C5-H8-O2

Molecular Weight

  • 100.116
 
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Names and Synonyms

Name of Substance

  • Tiglic acid

Synonyms

  • (E)-2,3-Dimethylacrylic acid
  • (E)-2-Methyl-2-butenoic acid
  • (E)-2-Methylcrotonic acid
  • 2,3-Dimethylacrylic acid, (E)-
  • 2-Butenoic acid, 2-methyl-, (E)-
  • 2-Methyl-2-butenoic acid, (E)-
  • 4-02-00-01552 (Beilstein Handbook Reference)
  • AI3-36118
  • alpha-Methylcrotonic acid, (E)-
  • BRN 1236500
  • Cevadic acid
  • Crotonic acid, 2-methyl-, (E)-
  • EINECS 201-295-0
  • FEMA No. 3599
  • HSDB 7614
  • NSC 44235
  • Tiglic acid
  • Tiglinic acid
  • trans-2,3-Dimethylacrylic acid
  • trans-2-Methyl-2-butenoic acid
  • trans-2-Methylcrotonic acid
  • trans-alpha,beta-Dimethylacrylic acid
  • UNII-I5792N03HC

Systematic Names

  • (E)-2-Methylbut-2-enoic acid
  • 2-Butenoic acid, 2-methyl-, (2E)-
  • 2-Butenoic acid, 2-methyl-, (E)- (9CI)
  • Crotonic acid, 2-methyl-, (E)-

Superlist Name

  • Tiglic acid

Registry Numbers

CAS Registry Number

  • 80-59-1

FDA UNII

  • I5792N03HC

System Generated Number

  • 0000080591

Structure Descriptors

InChI

1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+

InChIKey

UIERETOOQGIECD-ONEGZZNKSA-N

Smiles

C(\C(O)=O)(=C\C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 837, 1982.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 837, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 64.5 deg C   EXP
Boiling Point 198.5 deg C   EXP
pKa Dissociation Constant 4.96 (none) 18 EXP
log P (octanol-water) 1.400 (none)   EST
Water Solubility 1.85E+04 mg/L 25 EST
Vapor Pressure 0.133 mm Hg 25 EXP
Henry's Law Constant 7.09E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.12E-11 cm3/molecule-sec 25 EST

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