Neocnidilide

CAS Registry Number®

4567-33-3
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CAS Name

Neocnidilide

Molecular Formula

C12H18O2

Molecular Mass

194.27

Cite this Page

Neocnidilide.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4567-33-3 (retrieved 2024-05-15) (CAS RN: 4567-33-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    33.5-34.5 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1

InChIKey

InChIKey=UPJFTVFLSIQQAV-KOLCDFICSA-N

SMILES

C(CCC)[C@H]1[C@]2(C(C(=O)O1)=CCCC2)[H]

Canonical SMILES

O=C1OC(CCCC)C2C1=CCCC2

Other Names for this Substance

  • 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-
  • Phthalide, 3-butyl-3a,4,5,6-tetrahydro-, stereoisomer
  • 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S-cis)-
  • (3S,3aR)-3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone
  • Neocnidilide

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Deleted or Replaced CAS Registry Numbers

123049-49-0

CAS INSIGHTSTM
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