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1-Pyrenebutanoic Acid
CAS: 3443-45-6 | C20H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3443-45-6
Molecular Formula:
C20H16O2
Molecular Mass:
288.35 g/mol
Names and Synonyms:
1-Pyrenebutanoic Acid
1-Pyrenebutanoic acid
1-Pyrenebutyric acid
γ-(3-Pyrenyl)butyric acid
Pyrene-3-butyric acid
1-Pyrenylbutyric acid
4-(1-Pyrenyl)butyric acid
4-(1-Pyrene)butyric acid
4-(1-Pyrenyl)butanoic acid
4-(1-Pyrene)butanoic acid
NSC 30833
Identifiers:
SMILES:
O=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChI:
InChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)
Key Properties
Melting Point
185-186 °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 | 288.35 g/mol | CAS Common Chemistry |
| 288.34600000000006 g/mol | RDKit | |
| 288.115029752 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=QXYRRCOJHNZVDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C | CAS Common Chemistry |
| Name | 1-Pyrenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.991300000000003 | RDKit |
| Molar Refractivity | 90.71980000000006 | RDKit |
