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Molecule
Ε-Dodecalactone
CAS: 16429-21-3 · C12H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16429-21-3
- Molecular Formula
- C12H22O2
- Molecular Mass
- 198.31 g/mol
Identifiers
CAS Registry Number
16429-21-3
SMILES
CCCCCCC1CCCCC(=O)O1
InChI Key
FRTMRFCNTDDSOB-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3
Names and Synonyms
- Ε-Dodecalactone Common Name
- 2-Oxepanone, 7-hexyl- Synonym
- Dodecanoic acid, 6-hydroxy-, ε-lactone Synonym
- 7-Hexyl-2-oxepanone Synonym
- ε-Hydroxydodecanoic acid lactone Synonym
- ε-Dodecalactone Synonym
- ε-Hexyl-ε-caprolactone Synonym
- 6-Dodecanolide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999995 g/mol | RDKit | |
| 198.306 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CCCC1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FRTMRFCNTDDSOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | ε-Dodecalactone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.4426000000000023 | RDKit |
| 3.4426 | RDKit | |
| Molar Refractivity | 57.10700000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 198.161979944 g/mol | RDKit |
| Boiling Point | 130 °C @ 1.6 Torr | CAS Common Chemistry |
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
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MW = 198.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O2.
