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Substance Name: Phenylacetaldehyde
RN: 122-78-1
UNII: U8J5PLW9MR
InChIKey: DTUQWGWMVIHBKE-UHFFFAOYSA-N

Classification Codes

  • Antiviral (COVID-19)
  • Natural Product
  • Skin / Eye Irritant

Molecular Formula

  • C8-H8-O

Molecular Weight

  • 120.1502
 
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Names and Synonyms

Name of Substance

  • Phenylacetaldehyde

Synonyms

  • 1-Oxo-2-phenylethane
  • 2-Phenylethanal
  • Acetaldehyde, phenyl-
  • AI3-02175
  • alpha-Tolualdehyde
  • alpha-Toluic aldehyde
  • Benzeneacetaldehyde
  • Benzylcarboxaldehyde
  • EINECS 204-574-5
  • FEMA No. 2974
  • Hyacinthin
  • NSC 406309
  • Oxophenylethane
  • Phenylacetaldehyde
  • Phenylacetaldehyde (natural)
  • Phenylacetic aldehyde
  • Phenylethanal
  • UNII-U8J5PLW9MR

Systematic Names

  • Acetaldehyde, phenyl-
  • Benzeneacetaldehyde
  • Phenylacetaldehyde

Superlist Name

  • Phenylacetaldehyde

Registry Numbers

CAS Registry Number

  • 122-78-1

FDA UNII

  • U8J5PLW9MR

Other Registry Number

  • 2170235-75-1

System Generated Number

  • 0000122781

Structure Descriptors

InChI

InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

InChIKey

DTUQWGWMVIHBKE-UHFFFAOYSA-N

Smiles

O=CCc1ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 3890mg/kg (3890mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
mouse LC50 inhalation 2gm/m3 (2000mg/m3)   Toksikologicheskii Vestnik. Vol. (2), Pg. 35, 1995.
mouse LD50 oral 3890mg/kg (3890mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 377, 1979.
rat LD50 oral 1550mg/kg (1550mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 377, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 33.5 deg C   EXP
Boiling Point 195 deg C   EXP
log P (octanol-water) 1.78 (none)   EXP
Water Solubility 3030 mg/L 25 EST
Vapor Pressure 0.392 mm Hg 25 EXP
Henry's Law Constant 5.48E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.63E-11 cm3/molecule-sec 25 EST

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