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Substance Name: 3,3-Diacetoxypropene
RN: 869-29-4
UNII: 5VDZ4FX754
InChIKey: TXECTBGVEUDNSL-UHFFFAOYSA-N

Classification Codes

  • Agricultural Chemical
  • Fungicide, Bactericide, Wood Preservative
  • Skin / Eye Irritant

Molecular Formula

  • C7-H10-O4

Molecular Weight

  • 158.152
 
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Names and Synonyms

Name of Substance

  • 3,3-Diacetoxypropene

Synonyms

  • 1,1-Diacetoxypropene-2
  • 2-Propene-1,1-diol diacetate
  • 3,3-Diacetoxypropene
  • 4-02-00-00291 (Beilstein Handbook Reference)
  • Acrolein diacetate
  • Acrolein, monohydrate, diacetate
  • AI3-24349
  • Allylidene acetate
  • Allylidene diacetate
  • BRN 1763962
  • Caswell No. 706
  • Diacetoxypropene
  • EINECS 212-789-0
  • EPA Pesticide Chemical Code 068402
  • NSC 45020
  • NSC 7632
  • SD 345 (ester)
  • SD-345
  • Shell 345
  • Shell SD 345
  • UNII-5VDZ4FX754

Systematic Names

  • 2-Propene-1,1-diol, diacetate
  • Allylidene di(acetate)

Superlist Names

  • 2-Propene-1,1-diol, diacetate
  • Allylidene diacetate

Registry Numbers

CAS Registry Number

  • 869-29-4

FDA UNII

  • 5VDZ4FX754

System Generated Number

  • 0000869294

Structure Descriptors

InChI

1S/C7H10O4/c1-4-7(10-5(2)8)11-6(3)9/h4,7H,1H2,2-3H3

InChIKey

TXECTBGVEUDNSL-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo skin 500mg/kg (500mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961.
mouse LCLo inhalation 853ppm/15M (853ppm)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961.
mouse LD50 oral 37500ug/kg (37.5mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961.
rabbit LD50 skin 71uL/kg (0.071mL/kg)   National Technical Information Service. Vol. OTS0535011,
rat LCLo inhalation 8ppm/4H (8ppm)   Union Carbide Data Sheet. Vol. 12/27/1971,
rat LD50 oral 35mg/kg (35mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -3.76E+01 deg C   EXP
Boiling Point 180 deg C   EXP
log P (octanol-water) 0.78 (none)   EXP
Water Solubility 9000 mg/L 25 EXP
Vapor Pressure 3.770 mm Hg 25 EST
Henry's Law Constant 5.48E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.14E-11 cm3/molecule-sec 25 EST

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