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Cis-3-Methyl-4-Octanolide
CAS: 39212-23-2 | C9H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39212-23-2
Molecular Formula:
C9H16O2
Molecular Mass:
156.23 g/mol
Names and Synonyms:
Cis-3-Methyl-4-Octanolide
2(3H)-Furanone, 5-butyldihydro-4-methyl-
5-Butyldihydro-4-methyl-2(3H)-furanone
β-Methyl-γ-octalactone
Oaklactone
Whiskey lactone
3-Methyl-4-octanolide
3-Methyloctano-4-lactone
5-Butyl-4-methyldihydrofuran-2(3H)-one
Identifiers:
SMILES:
CCCCC1OC(=O)CC1C
InChI:
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3
Key Properties
Boiling Point
93-94 °C @ Press: 5 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.23 g/mol | CAS Common Chemistry |
| 156.22499999999997 g/mol | RDKit | |
| 156.115029752 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cis-3-Methyl-4-octanolide | CAS Common Chemistry |
| Boiling Point | 93-94 °C @ Press: 5 Torr | 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 |
| cis-3-Methyl-4-octanolide | 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 |
| Molar Refractivity | 43.186000000000014 | RDKit |
