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Molecule
Δ-Decalactone
CAS: 705-86-2 · C10H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 705-86-2
- Molecular Formula
- C10H18O2
- Molecular Mass
- 170.25 g/mol
Identifiers
CAS Registry Number
705-86-2
SMILES
CCCCCC1CCCC(=O)O1
InChI Key
GHBSPIPJMLAMEP-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
Names and Synonyms
- Δ-Decalactone Common Name
- 2H-Pyran-2-one, tetrahydro-6-pentyl- Synonym
- Decanoic acid, 5-hydroxy-, δ-lactone Synonym
- Capric acid, δ-hydroxy-, lactone Synonym
- Tetrahydro-6-pentyl-2H-pyran-2-one Synonym
- δ-Decalactone Synonym
- 5-Decanolide Synonym
- 5-Hydroxydecanoic acid δ-lactone Synonym
- δ-Amylvalerolactone Synonym
- 5-Pentyl-5-pentanolide Synonym
- δ-Pentyl-δ-valerolactone Synonym
- 6-Pentyltetrahydro-2H-pyran-2-one Synonym
- Dihydrojasmin lactone Synonym
- δ-Decanolactone Synonym
- (±)-5-Hydroxydecanoic acid lactone Synonym
- (±)-δ-Decalactone Synonym
- (RS)-δ-Decalactone Synonym
- (±)-δ-Decanolactone Synonym
- δ-Amyl-δ-valerolactone Synonym
- δ-Decane lactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.25 g/mol | CAS Common Chemistry |
| 170.25199999999998 g/mol | RDKit | |
| 170.252 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%94-Decalactone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CCC1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GHBSPIPJMLAMEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | δ-Decalactone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.6624000000000008 | RDKit |
| 2.6624 | RDKit | |
| Molar Refractivity | 47.87300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 170.130679816 g/mol | RDKit |
| Boiling Point | 113 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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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MW = 170.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O2.
