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Substance Name: Parasorbic acid
RN: 10048-32-5
UNII: DCN48OUK3T
InChIKey: DYNKRGCMLGUEMN-YFKPBYRVSA-N

Note

  • Sole constituent of "Vogelbeerol" oil obtained by steam distillation of the acidified juice of the ripe berries of the mountain ash.

Molecular Formula

  • C6-H8-O2

Molecular Weight

  • 112.1272
 

Classification Codes

Classification Codes

  • Natural Product
  • Tumor Data

Superlist Classification Code

  • Overall Carcinogenic Evaluation: Group 3
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Names and Synonyms

Name of Substance

  • Parasorbic acid

Synonyms

  • (+)-Parasorbinsaeure
  • (+)-Parasorbinsaeure [German]
  • (S)-(+)-5,6-Dihydro-6-methyl-2H-pyran-2-one
  • 2-Hexen-5,1-olide
  • 2-Hexenoic acid, 5-hydroxy-, delta-lactone
  • 5-17-09-00130 (Beilstein Handbook Reference)
  • 5-Hydroxy-2-hexenoic acid lactone
  • BRN 0080685
  • gamma-Hexenolactone
  • Hexenollactone
  • Kyselina paraskorbova
  • Kyselina paraskorbova [Czech]
  • Parascorbic acid
  • Parasorbic acid
  • Sorbic oil
  • UNII-DCN48OUK3T

Systematic Names

  • 2H-Pyran-2-one, 5,6-dihydro-6-methyl-
  • 2H-Pyran-2-one, 5,6-dihydro-6-methyl-, (6S)-

Superlist Name

  • Parasorbic acid

Registry Numbers

CAS Registry Number

  • 10048-32-5

FDA UNII

  • DCN48OUK3T

System Generated Number

  • 0010048325

Structure Descriptors

InChI

1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1

InChIKey

DYNKRGCMLGUEMN-YFKPBYRVSA-N

Smiles

C[C@H]1CC=CC(=O)O1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 250mg/kg (250mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(1), Pg. 253, 1982.
mouse LD50 intravenous 195mg/kg (195mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 617, 1969.
rabbit LD50 skin 5040mg/kg (5040mg/kg)   American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point < 25 deg C   EXP
log P (octanol-water) 0.390 (none)   EST
Atmospheric OH Rate Constant 1.64E-11 cm3/molecule-sec 25 EST

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