(1-Butyl-2,6,6-Trimethyl-4-Oxo-4,5,6,7-Tetrahydro-1H-Indol-3-Yl)Acetic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C17H25NO3
IUPAC Name 2-(1-butyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-ium-7a-ylium-3-yl)acetic acid
Molecular Mass 291.385 g·mol−1
Heat of Formation -669.3 ± 16.7 kJ·mol−1
Dipole Moment 6.97 ± 1.08 D
Volume 381.94 Å 3
Surface Area 326.41 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy 0.38 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-indole-3-acetic acid, 4,5,6,7-tetrahydro-1-butyl-4-oxo-2,6,6-trimethyl-
  • 2-(1-butyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)acetic acid
  • 2-(1-butyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)ethanoic acid
  • 2-(1-butyl-4-keto-2,6,6-trimethyl-5,7-dihydroindol-3-yl)acetic acid
  • 4,5,6,7-tetrahydro-1-butyl-4-oxo-2,6,6-trimethyl-indole-3-acetic acid
  • c 8778-go
CAS Number(s)
  • 121625-71-6
InChIKey SASMKVAGXNJWKP-UHFFFAOYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N