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Molecule
Celestolide
CAS: 13171-00-1 · C17H24O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13171-00-1
- Molecular Formula
- C17H24O
- Molecular Mass
- 244.38 g/mol
Identifiers
CAS Registry Number
13171-00-1
SMILES
CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChI Key
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
Names and Synonyms
- Celestolide Common Name
- Ethanone, 1-[6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]- Synonym
- Ketone, 6-tert-butyl-1,1-dimethyl-4-indanyl methyl Synonym
- 1-[6-(1,1-Dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethanone Synonym
- 4-Acetyl-1,1-dimethyl-6-tert-butylindan Synonym
- 4-Acetyl-6-tert-butyl-1,1-dimethylindan Synonym
- Celestolide Synonym
- 4-Acetyl-6-tert-butyl-1,1-dimethylindane Synonym
- Esperone Synonym
- Crysolide Synonym
- ADBI Synonym
- 4-Acetyl-1,1-dimethyl-6-tert-butylindane Synonym
- 6-tert-Butyl-1,1-dimethyl-4-indanyl methyl ketone Synonym
- 1-[6-(tert-Butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl]ethan-1-one Synonym
- 1-(6-(tert-Butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanone Synonym
- 1-(6-tert-Butyl-1,1-dimethyl-indan-4-yl)-ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.38 g/mol | CAS Common Chemistry |
| 244.37799999999993 g/mol | RDKit | |
| 244.378 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=C(C=C2C1CCC2(C)C)C(C)(C)C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=IKTHMQYJOWTSJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77.2-77.9 °C | CAS Common Chemistry |
| Name | Celestolide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.410500000000004 | RDKit |
| 4.4105 | RDKit | |
| 4.72 | chempirical lib | |
| Molar Refractivity | 76.49350000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 244.182715388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 244.38 g/mol. Edit any field — others recompute live.
