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Molecule
Pentadecalactone
CAS: 106-02-5 · C15H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-02-5
- Molecular Formula
- C15H28O2
- Molecular Mass
- 240.39 g/mol
Identifiers
CAS Registry Number
106-02-5
SMILES
O=C1CCCCCCCCCCCCCCO1
InChI Key
FKUPPRZPSYCDRS-UHFFFAOYSA-N
InChI
InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2
Names and Synonyms
- Pentadecalactone Synonym
- Oxacyclohexadecan-2-one Synonym
- Pentadecanoic acid, 15-hydroxy-, ξ-lactone Synonym
- Exaltolide Synonym
- Pentadecanolide Synonym
- Thibetolide Synonym
- Pentadecalactone Synonym
- 1,15-Pentadecanolide Synonym
- Cyclopentadecanolide Synonym
- 2-Pentadecalone Synonym
- Muskalactone Synonym
- 15-Pentadecanolide Synonym
- Pentadecanolactone Synonym
- Pentalide Synonym
- 15-Hydroxypentadecanoic acid lactone Synonym
- 1-Oxacyclohexadecan-2-one Synonym
- NSC 36763 Synonym
- CPE 215 Synonym
- cpd Supra Synonym
- ω-Pentadecalactone Synonym
- Macrolide Supra Synonym
- 15-Pentadecanolactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.39 g/mol | CAS Common Chemistry |
| 240.38699999999992 g/mol | RDKit | |
| 240.387 g/mol | RDKit | |
| Boiling Point | 176 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OCCCCCCCCCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FKUPPRZPSYCDRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | Pentadecalactone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.614500000000004 | RDKit |
| 4.6145 | RDKit | |
| 4.97 | chempirical lib | |
| Molar Refractivity | 70.98000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 240.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 240.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H28O2.
