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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
Names and Synonyms:
Δ-Tetradecalactone
2H-Pyran-2-one, tetrahydro-6-nonyl-
Tetradecanoic acid, 5-hydroxy-, δ-lactone
Tetrahydro-6-nonyl-2H-pyran-2-one
5-Hydroxytetradecanoic acid δ-lactone
δ-Tetradecalactone
Tetradecanoic acid δ-lactone
δ-Nonyl-δ-valerolactone
δ-Tetradecane lactone
5-Tetradecanolide
δ-Tetradecanolactone
6-Nonyltetrahydro-2H-pyran-2-one
Identifiers:
SMILES:
CCCCCCCCCC1CCCC(=O)O1
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
Key Properties
Boiling Point
290 °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 | 226.36 g/mol | CAS Common Chemistry |
| 226.35999999999996 g/mol | RDKit | |
| 226.193280072 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 |
| Molar Refractivity | 66.34100000000005 | RDKit |
