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Molecule
1-Pyrenebutanoic Acid
CAS: 3443-45-6 · C20H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3443-45-6
- Molecular Formula
- C20H16O2
- Molecular Mass
- 288.35 g/mol
Identifiers
CAS Registry Number
3443-45-6
SMILES
O=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChI Key
QXYRRCOJHNZVDJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-Pyrenebutanoic Acid Synonym
- 1-Pyrenebutanoic acid Synonym
- 1-Pyrenebutyric acid Synonym
- γ-(3-Pyrenyl)butyric acid Synonym
- Pyrene-3-butyric acid Synonym
- 1-Pyrenylbutyric acid Synonym
- 4-(1-Pyrenyl)butyric acid Synonym
- 4-(1-Pyrene)butyric acid Synonym
- 4-(1-Pyrenyl)butanoic acid Synonym
- 4-(1-Pyrene)butanoic acid Synonym
- NSC 30833 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.35 g/mol | CAS Common Chemistry |
| 288.34600000000006 g/mol | RDKit | |
| 288.346 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 |
| 4.9913 | RDKit | |
| Molar Refractivity | 90.71980000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 288.115029752 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
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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 = 288.35 g/mol. Edit any field — others recompute live.
