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Substance Name: Echinenone
RN: 432-68-8
UNII: LJ5IO02MNQ
InChIKey: QXNWZXMBUKUYMD-QQGJMDNJSA-N

Molecular Formula

  • C40-H54-O

Molecular Weight

  • 550.8656
 
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Names and Synonyms

Name of Substance

  • Echinenone

Synonyms

  • EINECS 207-083-4
  • UNII-LJ5IO02MNQ

Systematic Name

  • beta,beta-Caroten-4-one

Registry Numbers

CAS Registry Number

  • 432-68-8

FDA UNII

  • LJ5IO02MNQ

System Generated Number

  • 0000432688

Structure Descriptors

InChI

InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+

InChIKey

QXNWZXMBUKUYMD-QQGJMDNJSA-N

Smiles

C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 179 deg C   EXP
log P (octanol-water) 15.86 (none)   EST
Atmospheric OH Rate Constant 7.15E-10 cm3/molecule-sec 25 EST

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