chempirical

Celestolide

C17H24OCAS 13171-00-1244.38 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C17H24O
Molar mass
244.38 g/mol
Exact mass
244.1827 Da
Density
1.06 g/mL (at 21 °C)
Melting point
77.2–77.9 °C
Water solubility
15 µg/L
logP
4.41Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Not classified as hazardous under GHS by 1,553 ECHA notifiers. Aggregated from 1,553 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
13171-00-1
SMILES
CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey
IKTHMQYJOWTSJO-UHFFFAOYSA-N
InChI
InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

14 names · show all
  • Ethanone, 1-[6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]-
  • Ketone, 6-tert-butyl-1,1-dimethyl-4-indanyl methyl
  • 1-[6-(1,1-Dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethanone
  • 4-Acetyl-1,1-dimethyl-6-tert-butylindan
  • 4-Acetyl-6-tert-butyl-1,1-dimethylindan
  • 4-Acetyl-6-tert-butyl-1,1-dimethylindane
  • Esperone
  • Crysolide
  • ADBI
  • 4-Acetyl-1,1-dimethyl-6-tert-butylindane
  • 6-tert-Butyl-1,1-dimethyl-4-indanyl methyl ketone
  • 1-[6-(tert-Butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl]ethan-1-one
  • 1-(6-(tert-Butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanone
  • 1-(6-tert-Butyl-1,1-dimethyl-indan-4-yl)-ethanone

Work with Celestolide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4′-tert-Butylacetophenone943-27-138 % similar 3,5-Bis(1,1-dimethylethyl)-2-hydroxybenzoic acid19715-19-638 % similar 1-(3-Amino-5-tert-butylthiophen-2-yl)ethan-1-one175137-06-135 % similar 3',5'-Bis(tert-butyl)-4'-hydroxyacetophenone14035-33-735 % similar 1-(5,6,7,8-Tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)ethanone1506-02-135 % similar Tonalide21145-77-735 % similar 1-(3-Amino-5-(4-(1,1-dimethylethyl)phenyl)-2-thienyl)ethanone306935-12-634 % similar 2'-Fluoro-5'-(trifluoromethyl)acetophenone202664-53-733 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Falcarinol21852-80-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook