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Molecule
Δ-Dodecalactone
CAS: 713-95-1 · C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 713-95-1
- Molecular Formula
- C12H22O2
- Molecular Mass
- 198.31 g/mol
Identifiers
CAS Registry Number
713-95-1
SMILES
CCCCCCCC1CCCC(=O)O1
InChI Key
QRPLZGZHJABGRS-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
Names and Synonyms
- Δ-Dodecalactone Common Name
- 2H-Pyran-2-one, 6-heptyltetrahydro- Synonym
- Dodecanoic acid, 5-hydroxy-, δ-lactone Synonym
- 6-Heptyltetrahydro-2H-pyran-2-one Synonym
- δ-Dodecalactone Synonym
- 5-Hydroxydodecanoic acid δ-lactone Synonym
- 5-Hydroxydodecanoic acid lactone Synonym
- δ-Heptyl-δ-valerolactone Synonym
- 5-Dodecanolide Synonym
- AI 3-36030 Synonym
- δ-Dodecanolactone Synonym
- (±)-δ-Dodecalactone Synonym
- (R,S)-δ-Dodecalactone Synonym
- δ-Dodecane lactone 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 | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9536 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC(CCC1)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QRPLZGZHJABGRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | δ-Dodecalactone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | 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 | 126 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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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Quick conversion
MW = 198.31 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O2.
