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Substance Name: Methyl crotonate
RN: 623-43-8
UNII: 3T02JIH93S
InChIKey: MCVVUJPXSBQTRZ-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

  • Methyl crotonate

Synonyms

  • (E)-2-Butenoic acid methyl ester
  • (E)-Crotonic acid methyl ester
  • 4-02-00-01500 (Beilstein Handbook Reference)
  • BRN 1720292
  • EINECS 210-793-7
  • Methyl (E)-2-butenoate
  • Methyl E-crotonate
  • Methyl E-Propene-1-carboxylate
  • Methyl trans-2-butenoate
  • Methyl trans-crotonate
  • trans-2-Butenoic acid methyl ester
  • UNII-3T02JIH93S

Systematic Names

  • 2-Butenoic acid, methyl ester, (2E)-
  • 2-Butenoic acid, methyl ester, (E)-
  • Crotonic acid, methyl ester, (E)-
  • Methyl crotonate

Registry Numbers

CAS Registry Number

  • 623-43-8

FDA UNII

  • 3T02JIH93S

System Generated Number

  • 0000623438

Structure Descriptors

InChI

1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+

InChIKey

MCVVUJPXSBQTRZ-ONEGZZNKSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin 10mL/kg (10mL/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 865, 1979.
mouse LD50 oral 1600mg/kg (1600mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 865, 1979.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 865, 1979.
rat LC inhalation > 19000ppm/6H (19000ppm)   Food and Cosmetics Toxicology. Vol. 17, Pg. 865, 1979.
rat LD50 oral > 3200mg/kg (3200mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 865, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -4.20E+01 deg C   EXP
Boiling Point 121 deg C   EXP
log P (octanol-water) 1.140 (none)   EST
Atmospheric OH Rate Constant 2.01E-11 cm3/molecule-sec 25 EST

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