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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
Names and Synonyms:
Flurenol-Butyl
9H-Fluorene-9-carboxylic acid, 9-hydroxy-, butyl ester
Fluorene-9-carboxylic acid, 9-hydroxy-, butyl ester
IT 3233
Butyl morphactin
Butyl 9-hydroxyfluorene-9-carboxylate
TH 407-H
Morphactin IT 3233
Flurecol-butyl
9-Hydroxyfluorene-9-carboxylic acid butyl ester
9-Hydroxy-9H-fluorene-9-carboxylic acid butyl ester
Butyl 9-hydroxyfluorenyl-9-carboxylate
EMD 7311W
Flurenol butyl ester
Flurenol ester
Butyl flurenol
EMD IT 3233
Flurenol-butyl
Identifiers:
SMILES:
CCCCOC(=O)C1(O)c2ccccc2-c2ccccc21
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
Key Properties
Melting Point
71 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.34 g/mol | CAS Common Chemistry |
| 282.33900000000006 g/mol | RDKit | |
| 282.125594436 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 |
| Molar Refractivity | 80.74380000000004 | RDKit |
