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Substance Name: Cetraric acid
RN: 489-49-6
UNII: 38E6XBV79E
InChIKey: SPLUKWYWJOQKMJ-UHFFFAOYSA-N

Molecular Formula

  • C20-H18-O9

Molecular Weight

  • 402.353
 
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Names and Synonyms

Name of Substance

  • Cetraric acid

Synonyms

  • EINECS 207-697-2
  • UNII-38E6XBV79E

Systematic Name

  • 9-Ethoxymethyl-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxodibenzo(b,e)(1,4)dioxepin-7-carboxylic acid

Registry Numbers

CAS Registry Number

  • 489-49-6

FDA UNII

  • 38E6XBV79E

System Generated Number

  • 0000489496

Structure Descriptors

InChI

1S/C20H18O9/c1-4-27-7-11-15(23)14(19(24)25)9(3)16-18(11)29-20(26)13-8(2)5-12(22)10(6-21)17(13)28-16/h5-6,22-23H,4,7H2,1-3H3,(H,24,25)

InChIKey

SPLUKWYWJOQKMJ-UHFFFAOYSA-N

Smiles

c12c(Oc3c(c(O)cc(c3C(O2)=O)C)C=O)c(C)c(c(c1COCC)O)C(=O)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 3.800 (none)   EST
Atmospheric OH Rate Constant 1.36E-10 cm3/molecule-sec 25 EST

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