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Molecule
Delta-Nonalactone
CAS: 3301-94-8 · C9H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3301-94-8
- Molecular Formula
- C9H16O2
- Molecular Mass
- 156.23 g/mol
Identifiers
CAS Registry Number
3301-94-8
SMILES
CCCCC1CCCC(=O)O1
InChI Key
PXRBWNLUQYZAAX-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3
Names and Synonyms
- Delta-Nonalactone Common Name
- 2H-Pyran-2-one, 6-butyltetrahydro- Synonym
- Nonanoic acid, 5-hydroxy-, δ-lactone Synonym
- Nonanoic acid, 5-hydroxy-, lactone Synonym
- 6-Butyltetrahydro-2H-pyran-2-one Synonym
- 5-Hydroxynonanoic acid δ-lactone Synonym
- δ-Nonalactone Synonym
- δ-Butylvalerolactone Synonym
- Nonan-1,5-olide Synonym
- δ-Butyl-δ-valerolactone Synonym
- 5-Nonanolide Synonym
- (±)-δ-Nonalactone Synonym
- (RS)-δ-Nonalactone Synonym
- δ-Nonanolactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.23 g/mol | CAS Common Chemistry |
| 156.225 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Delta-Nonalactone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CCC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXRBWNLUQYZAAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | δ-Nonalactone | CAS Common Chemistry |
| delta-Nonalactone | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2723000000000004 | RDKit |
| 2.2723 | RDKit | |
| Molar Refractivity | 43.256000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 156.115029752 g/mol | RDKit |
| Boiling Point | 137-138 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 156.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O2.
