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Molecule
Flurenol-Butyl
CAS: 2314-09-2 · C18H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2314-09-2
- Molecular Formula
- C18H18O3
- Molecular Mass
- 282.34 g/mol
Identifiers
CAS Registry Number
2314-09-2
SMILES
CCCCOC(=O)C1(O)c2ccccc2-c2ccccc21
InChI Key
PSGPXWYGJGGEEG-UHFFFAOYSA-N
InChI
InChI=1S/C18H18O3/c1-2-3-12-21-17(19)18(20)15-10-6-4-8-13(15)14-9-5-7-11-16(14)18/h4-11,20H,2-3,12H2,1H3
Names and Synonyms
- Flurenol-Butyl Common Name
- 9H-Fluorene-9-carboxylic acid, 9-hydroxy-, butyl ester Synonym
- Fluorene-9-carboxylic acid, 9-hydroxy-, butyl ester Synonym
- IT 3233 Synonym
- Butyl morphactin Synonym
- Butyl 9-hydroxyfluorene-9-carboxylate Synonym
- TH 407-H Synonym
- Morphactin IT 3233 Synonym
- Flurecol-butyl Synonym
- 9-Hydroxyfluorene-9-carboxylic acid butyl ester Synonym
- 9-Hydroxy-9H-fluorene-9-carboxylic acid butyl ester Synonym
- Butyl 9-hydroxyfluorenyl-9-carboxylate Synonym
- EMD 7311W Synonym
- Flurenol butyl ester Synonym
- Flurenol ester Synonym
- Butyl flurenol Synonym
- EMD IT 3233 Synonym
- Flurenol-butyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.34 g/mol | CAS Common Chemistry |
| 282.33900000000006 g/mol | RDKit | |
| 282.339 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCC)C1(O)C=2C=CC=CC2C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18O3/c1-2-3-12-21-17(19)18(20)15-10-6-4-8-13(15)14-9-5-7-11-16(14)18/h4-11,20H,2-3,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSGPXWYGJGGEEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | Flurenol-butyl | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.2462000000000018 | RDKit |
| 3.2462 | RDKit | |
| 3.22 | chempirical lib | |
| Molar Refractivity | 80.74380000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 282.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 282.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H18O3.
