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Substance Name: Senecioic acid
RN: 541-47-9
UNII: EKV8I38F9I
InChIKey: YYPNJNDODFVZLE-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C5-H8-O2

Molecular Weight

  • 100.1162
 
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Names and Synonyms

Name of Substance

  • Senecioic acid

Synonyms

  • 2-Butenoic acid, 3-methyl-
  • 3,3-Dimethylacrylic acid
  • 3-Methyl-2-butenoic acid
  • 3-Methylcrotonic acid
  • 4-02-00-01555 (Beilstein Handbook Reference)
  • AI3-23985
  • beta,beta-Dimethacrylic acid
  • beta,beta-Dimethylacrylic acid
  • beta-Methylcrotonic acid
  • BRN 1720305
  • Crotonic acid, 3-methyl-
  • EC 208-782-7
  • EINECS 208-782-7
  • FEMA No. 3187
  • Kyselina 3-methyl-2-butenova
  • Kyselina 3-methyl-2-butenova [Czech]
  • NSC 2549
  • Senecic acid
  • Senecioic acid
  • UNII-EKV8I38F9I

Systematic Names

  • 2-Butenoic acid, 3-methyl-
  • 3-Methyl-2-butenoic acid
  • 3-Methylcrotonic acid
  • Crotonic acid, 3-methyl-

Superlist Name

  • 3-Methylcrotonic acid

Registry Numbers

CAS Registry Number

  • 541-47-9

FDA UNII

  • EKV8I38F9I

System Generated Number

  • 0000541479

Structure Descriptors

InChI

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

InChIKey

YYPNJNDODFVZLE-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 3gm/kg (3000mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 29(4), Pg. 52, 1985.
mouse LD50 oral 2580mg/kg (2580mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 29(4), Pg. 52, 1985.
rabbit LD50 skin > 3200mg/kg (3200mg/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.
rat LD50 oral 3560mg/kg (3560mg/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 69.5 deg C   EXP
Boiling Point 197 deg C   EXP
log P (octanol-water) 1.400 (none)   EST
Atmospheric OH Rate Constant 3.12E-11 cm3/molecule-sec 25 EST

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