Isovaltrate

CAS Registry Number®

31078-10-1

CAS Name

Isovaltrate

Molecular Formula

C22H30O8

Molecular Mass

422.47

Cite this Page

Isovaltrate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=31078-10-1 (retrieved 2025-02-19) (CAS RN: 31078-10-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1

InChIKey

InChIKey=XLACUABANMZLCJ-KVJIRVJXSA-N

SMILES

O(C(C)=O)[C@@H]1[C@@]2([C@@]3(C(=C1)C(COC(CC(C)C)=O)=CO[C@H]3OC(CC(C)C)=O)[H])CO2

Canonical SMILES

O=C(OC1C=C2C(=COC(OC(=O)CC(C)C)C2C31OC3)COC(=O)CC(C)C)C

Other Names for this Substance

  • Butanoic acid, 3-methyl-, (1S,2′R,6S,7aS)-6-(acetyloxy)-6,7a-dihydro-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2′-oxiran]-1-yl ester
  • Butanoic acid, 3-methyl-, 6-(acetyloxy)-6,7a-dihydro-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2′-oxiran]-1-yl ester, [1S-(1α,6α,7β,7aα)]-
  • Spiro[cyclopenta[c]pyran-7(1H),2′-oxirane], butanoic acid deriv.
  • Isovaltratum
  • Isovaltrate

Deleted or Replaced CAS Registry Numbers

31687-78-2

CAS INSIGHTSTM
Lithium-ion battery