Back to Search
Molecule
Δ-Tetradecalactone
CAS: 2721-22-4 · C14H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2721-22-4
- Molecular Formula
- C14H26O2
- Molecular Mass
- 226.36 g/mol
Identifiers
CAS Registry Number
2721-22-4
SMILES
CCCCCCCCCC1CCCC(=O)O1
InChI Key
SKQYTJLYRIFFCO-UHFFFAOYSA-N
InChI
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3
Names and Synonyms
- Δ-Tetradecalactone Common Name
- 2H-Pyran-2-one, tetrahydro-6-nonyl- Synonym
- Tetradecanoic acid, 5-hydroxy-, δ-lactone Synonym
- Tetrahydro-6-nonyl-2H-pyran-2-one Synonym
- 5-Hydroxytetradecanoic acid δ-lactone Synonym
- δ-Tetradecalactone Synonym
- Tetradecanoic acid δ-lactone Synonym
- δ-Nonyl-δ-valerolactone Synonym
- δ-Tetradecane lactone Synonym
- 5-Tetradecanolide Synonym
- δ-Tetradecanolactone Synonym
- 6-Nonyltetrahydro-2H-pyran-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.36 g/mol | CAS Common Chemistry |
| 226.35999999999996 g/mol | RDKit | |
| Boiling Point | 290 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CCC1)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SKQYTJLYRIFFCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | δ-Tetradecalactone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.222800000000004 | RDKit |
| 4.2228 | RDKit | |
| 4.58 | chempirical lib | |
| Molar Refractivity | 66.34100000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 226.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 226.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H26O2.
