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Substance Name: Allyl butyrate
RN: 2051-78-7
UNII: DH3T4NN0KO
InChIKey: RMZIOVJHUJAAEY-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C7-H12-O2

Molecular Weight

  • 128.17
 
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Names and Synonyms

Name of Substance

  • Allyl butyrate

Synonyms

  • 2-Propen-1-yl butanoate
  • 2-Propenyl butanoate
  • 4-02-00-00793 (Beilstein Handbook Reference)
  • AI3-36006
  • Allyl butanoate
  • Allyl butyrate
  • Allylester kyseliny maselne
  • Allylester kyseliny maselne [Czech]
  • BRN 1751642
  • Butanoic acid, 2-propenyl ester
  • Butyric acid, allyl ester
  • EINECS 218-129-8
  • FEMA No. 2021
  • NSC 18600
  • UNII-DH3T4NN0KO
  • Vinyl carbinyl butyrate

Systematic Names

  • Allyl butyrate
  • Butanoic acid, 2-propen-1-yl ester
  • Butanoic acid, 2-propenyl ester
  • Butyric acid, allyl ester

Superlist Name

  • Allyl butyrate

Registry Numbers

CAS Registry Number

  • 2051-78-7

FDA UNII

  • DH3T4NN0KO

System Generated Number

  • 0002051787

Structure Descriptors

InChI

InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3

InChIKey

RMZIOVJHUJAAEY-UHFFFAOYSA-N

Smiles

CCCC(=O)OCC=C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 530mg/kg (530mg/kg)   Food and Cosmetics Toxicology. Vol. 15, Pg. 613, 1977.
rat LD50 oral 250mg/kg (250mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Toxicology and Applied Pharmacology. Vol. 6, Pg. 378, 1964.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -8.00E+01 deg C   EXP
Boiling Point 142 deg C   EXP
log P (octanol-water) 2.200 (none)   EST
Atmospheric OH Rate Constant 2.95E-11 cm3/molecule-sec 25 EST

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