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Substance Name: Acetic acid, 2-phenylethyl ester
RN: 103-45-7
UNII: 67733846OW
InChIKey: MDHYEMXUFSJLGV-UHFFFAOYSA-N

Classification Codes

  • Natural Product
  • Skin / Eye Irritant

Molecular Formula

  • C10-H12-O2

Molecular Weight

  • 164.203
 
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Names and Synonyms

Name of Substance

  • 2-Phenylethyl acetate
  • Acetic acid, 2-phenylethyl ester
  • Phenethyl acetate

Synonyms

  • 2-Phenethyl acetate
  • 2-Phenylethyl acetate
  • 4-06-00-03073 (Beilstein Handbook Reference)
  • Acetic acid, 2-phenylethyl ester
  • Acetic acid, phenethyl ester
  • AI3-03878
  • Benzylcarbinyl acetate
  • beta-Phenylethyl acetate
  • BRN 0638179
  • EC 203-113-5
  • EINECS 203-113-5
  • Ethanol, 2-phenyl-, acetate
  • FEMA No. 2857
  • NSC 71927
  • Phenethyl acetate
  • Phenethyl acetate (natural)
  • Phenethyl alcohol, acetate
  • UNII-67733846OW

Systematic Names

  • Acetic acid, 2-phenylethyl ester
  • Acetic acid, phenethyl ester
  • Phenethyl acetate

Superlist Name

  • Phenethyl acetate

Registry Numbers

CAS Registry Number

  • 103-45-7

FDA UNII

  • 67733846OW

System Generated Number

  • 0000103457

Structure Descriptors

InChI

1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey

MDHYEMXUFSJLGV-UHFFFAOYSA-N

Smiles

c1(CCOC(C)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 3670mg/kg (3670mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
mouse LD50 oral 3670mg/kg (3670mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
rabbit LD50 skin 6210mg/kg (6210mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 957, 1974.
rat LC50 inhalation > 500mg/m3 (500mg/m3) BLOOD: NORMOCYTIC ANEMIA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(10), Pg. 83, 1987.
rat LD50 oral 3670mg/kg (3670mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -3.11E+01 deg C   EXP
Boiling Point 232.6 deg C   EXP
log P (octanol-water) 2.3 (none)   EXP
Water Solubility 711 mg/L 25 EST
Henry's Law Constant 1.88E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.87E-12 cm3/molecule-sec 25 EST

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