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Substance Name: 3-Phenylpropanal
RN: 104-53-0
UNII: LP1E86N30T
InChIKey: YGCZTXZTJXYWCO-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C9-H10-O

Molecular Weight

  • 134.177
 
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Names and Synonyms

Name of Substance

  • 3-Phenylpropanal

Synonyms

  • 3-Phenyl-1-propanal
  • 3-Phenylpropanal
  • 3-Phenylpropionaldehyde
  • 3-Phenylpropyl aldehyde
  • 3-Phenylpropylaldehyde
  • 4-07-00-00692 (Beilstein Handbook Reference)
  • AI3-01377
  • Benzenepropanal
  • Benzylacetaldehyde
  • beta-Phenylpropionaldehyde
  • BRN 1071910
  • Dihydrocinnamaldehyde
  • EINECS 203-211-8
  • FEMA No. 2887
  • Hydrocinnamaldehyde
  • Hydrocinnamic aldehyde
  • Hydrocinnamylaldehyde
  • NSC 9271
  • Propionaidehyde, 3-phenyl-
  • UNII-LP1E86N30T

Systematic Names

  • 3-Phenylpropionaldehyde
  • Benzenepropanal
  • Hydrocinnamaldehyde

Superlist Name

  • 3-Phenylpropanal

Registry Numbers

CAS Registry Number

  • 104-53-0

FDA UNII

  • LP1E86N30T

Other Registry Number

  • 719304-66-2

System Generated Number

  • 0000104530

Structure Descriptors

InChI

1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2

InChIKey

YGCZTXZTJXYWCO-UHFFFAOYSA-N

Smiles

c1ccc(cc1)CCC=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05219,
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 967, 1974.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 967, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 47 deg C   EXP
Boiling Point 224 deg C   EXP
log P (octanol-water) 2.030 (none)   EST
Atmospheric OH Rate Constant 3.01E-11 cm3/molecule-sec 25 EST

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