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Molecule
Benzenepentadecanoic Acid
CAS: 40228-93-1 · C21H34O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40228-93-1
- Molecular Formula
- C21H34O2
- Molecular Mass
- 318.50 g/mol
Identifiers
CAS Registry Number
40228-93-1
SMILES
O=C(O)CCCCCCCCCCCCCCc1ccccc1
InChI Key
BKXIGVQZLPZYLM-UHFFFAOYSA-N
InChI
InChI=1S/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)
Names and Synonyms
- Benzenepentadecanoic Acid Synonym
- Benzenepentadecanoic acid Synonym
- 15-Phenylpentadecanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.50 g/mol | CAS Common Chemistry |
| 318.5009999999999 g/mol | RDKit | |
| 318.501 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=BKXIGVQZLPZYLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | Benzenepentadecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.385000000000007 | RDKit |
| 6.385 | RDKit | |
| 6.24 | chempirical lib | |
| Molar Refractivity | 97.80280000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 318.255880328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
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.
External Resources
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MW = 318.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H34O2.
