(13Cis)-12-(3-Carboxyphenyl)Retinoic Acid

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Properties Simple | Detailed

Formula C27H32O4
IUPAC Name 3-[(1z,3e,5e)-1-[(z)-2-carboxy-1-methyl-vinyl]-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzoic acid
Molecular Mass 420.541 g·mol−1
Heat of Formation -624.7 ± 16.7 kJ·mol−1
Dipole Moment 2.32 ± 1.08 D
Volume 556.1 Å 3
Surface Area 443.07 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
Synonyms
  • 13-cis-12-(3'-carboxyphenyl)retinoic acid
  • 3-[(1z,3e,5e)-1-[(z)-3-hydroxy-1-methyl-3-oxo-prop-1-enyl]-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hexa-1,3,5-trienyl]benzoic acid
  • 3-[(1z,3e,5e)-1-[(z)-3-hydroxy-1-methyl-3-oxoprop-1-enyl]-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hexa-1,3,5-trienyl]benzoic acid
  • 3-[(1z,3e,5e)-1-[(z)-3-hydroxy-3-keto-1-methyl-prop-1-enyl]-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hexa-1,3,5-trienyl]benzoic acid
  • 3-[(2z,4z,6e,8e)-1-hydroxy-3,7-dimethyl-1-oxo-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-4-yl]benzoic acid
  • 4-(3-carboxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2z,4e,6e,8e-nonatetraenoic acid
  • benzoic acid, 3-(1-(2-carboxy-1-methylethenyl)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3,5-hexatrienyl)-, (z,e,e,e)-
  • bms 181162
  • bms-181162
CAS Number(s)
  • 141948-79-0
InChIKey XKKDQOHDTASHCE-PAZAWXFKSA-N
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