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Substance Name: Benzeneacetic acid, alpha-hydroxy-, hexyl ester (9CI)
RN: 5431-31-2
InChIKey: WTWKQARYVVXCNG-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C14-H20-O3

Molecular Weight

  • 236.309
 
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Names and Synonyms

Synonyms

  • 4-10-00-00571 (Beilstein Handbook Reference)
  • AI 3-4202
  • AI3-04202
  • BRN 3135230
  • Hexyl mandelate
  • Hexylester kyseliny mandlove
  • Hexylester kyseliny mandlove [Czech]
  • NSC 13525
  • NSC 521234

Systematic Names

  • Benzeneacetic acid, alpha-hydroxy-, hexyl ester (9CI)
  • Mandelic acid, hexyl ester

Registry Numbers

CAS Registry Number

  • 5431-31-2

System Generated Number

  • 0005431312

Structure Descriptors

InChI

1S/C14H20O3/c1-2-3-4-8-11-17-14(16)13(15)12-9-6-5-7-10-12/h5-7,9-10,13,15H,2-4,8,11H2,1H3

InChIKey

WTWKQARYVVXCNG-UHFFFAOYSA-N

Smiles

c1([C@@H](C(OCCCCCC)=O)O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 15400uL/kg (15.4mL/kg)   American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.
rat LD50 oral 17gm/kg (17000mg/kg)   American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.