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Molecule
Cis-3-Methyl-4-Octanolide
CAS: 39212-23-2 · C9H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39212-23-2
- Molecular Formula
- C9H16O2
- Molecular Mass
- 156.23 g/mol
Identifiers
CAS Registry Number
39212-23-2
SMILES
CCCCC1OC(=O)CC1C
InChI Key
WNVCMFHPRIBNCW-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3
Names and Synonyms
- Cis-3-Methyl-4-Octanolide Synonym
- 2(3H)-Furanone, 5-butyldihydro-4-methyl- Synonym
- 5-Butyldihydro-4-methyl-2(3H)-furanone Synonym
- β-Methyl-γ-octalactone Synonym
- Oaklactone Synonym
- Whiskey lactone Synonym
- 3-Methyl-4-octanolide Synonym
- 3-Methyloctano-4-lactone Synonym
- 5-Butyl-4-methyldihydrofuran-2(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.23 g/mol | CAS Common Chemistry |
| 156.22499999999997 g/mol | RDKit | |
| 156.225 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cis-3-Methyl-4-octanolide | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CCCC)C(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WNVCMFHPRIBNCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Whiskey lactone | 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 | 2.1281999999999996 | RDKit |
| 2.1282 | RDKit | |
| Molar Refractivity | 43.186000000000014 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 | 93-94 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
