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Substance Name: Allyl acetate
RN: 591-87-7
UNII: E4U5E5990I
InChIKey: FWZUNOYOVVKUNF-UHFFFAOYSA-N

Note

  • Potential fumigant for treating stored grains.

Classification Codes

  • Skin / Eye Irritant
  • Tumor Data

Molecular Formula

  • C5-H8-O2

Molecular Weight

  • 100.116
 
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Names and Synonyms

Results Name

  • Allyl acetate

Name of Substance

  • Acetic acid, allyl ester
  • Allyl acetate

Synonyms

  • 2-Propenyl acetate
  • 2-Propenyl ethanoate
  • 2-Propenyl methanoate
  • 3-Acetoxy-1-propene
  • 3-Acetoxypropene
  • 4-02-00-00180 (Beilstein Handbook Reference)
  • Acetic acid, 2-propenyl ester
  • Acetic acid, allyl ester
  • AI3-22625
  • Allyl acetate
  • Allyl acetic acid
  • BRN 1742050
  • EINECS 209-734-8
  • HSDB 2697
  • NSC 7612
  • UNII-E4U5E5990I

Systematic Names

  • Acetic acid, 2-propen-1-yl ester
  • Acetic acid, 2-propenyl ester
  • Acetic acid, allyl ester
  • Allyl acetate

Superlist Names

  • Acetic acid, 2-propenyl ester
  • Allyl acetate
  • Allyl acetate [UN2333] [Flammable liquid]
  • UN2333

Registry Numbers

CAS Registry Number

  • 591-87-7

FDA UNII

  • E4U5E5990I

System Generated Number

  • 0000591877

Structure Descriptors

InChI

1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3

InChIKey

FWZUNOYOVVKUNF-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 170mg/kg (170mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rabbit LD50 skin 1021mg/kg (1021mg/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949.
rat LC50 inhalation 1000ppm/1H (1000ppm)   AMA Archives of Industrial Health. Vol. 21, Pg. 28, 1960.
rat LD50 oral 130mg/kg (130mg/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 103.5 deg C   EXP
log P (octanol-water) 0.97 (none)   EXP
Water Solubility 2.80E+04 mg/L 20 EXP
Vapor Pressure 27.2 mm Hg 20 EXP
Henry's Law Constant 1.28E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.71E-11 cm3/molecule-sec 25 EXP

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