Benzeneacetic acid, α-hydroxy-, 3-methylbutyl ester

CAS Registry Number®

5421-04-5

CAS Name

Benzeneacetic acid, α-hydroxy-, 3-methylbutyl ester

Molecular Formula

C13H18O3

Molecular Mass

222.28

Cite this Page

Benzeneacetic acid, α-hydroxy-, 3-methylbutyl ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=5421-04-5 (retrieved 2024-11-22) (CAS RN: 5421-04-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Boiling Point (1)

    172 °C

  • Melting Point (1)

    <25 °C

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

InChI

InChI=1S/C13H18O3/c1-10(2)8-9-16-13(15)12(14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3

InChIKey

InChIKey=KQQXUARABJGCMS-UHFFFAOYSA-N

SMILES

C(C(OCCC(C)C)=O)(O)C1=CC=CC=C1

Canonical SMILES

O=C(OCCC(C)C)C(O)C=1C=CC=CC1

Other Names for this Substance

  • Benzeneacetic acid, α-hydroxy-, 3-methylbutyl ester
  • Mandelic acid, isopentyl ester
  • Isopentyl alcohol, mandelate
  • Mandelic acid isoamyl ester
  • Isoamyl mandelate

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Deleted or Replaced CAS Registry Numbers

95360-05-7