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Γ-Octalactone
CAS: 104-50-7 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-50-7
Molecular Formula:
C8H14O2
Molecular Weight:
142.19799999999998 g/mol
Names and Synonyms:
Γ-Octalactone
γ-Caprylolactone
NSC 26509
NSC 24270
(±)-γ-Octalactone
(RS)-γ-Octalactone
(±)-4-n-Butylbutyrolactone
5-Butyltetrahydro-2-furanone
5-Butyl-1-oxacyclopentan-2-one
4-Octanolide
γ-Octanolactone
4-Hydroxyoctanoic acid lactone
4-Butyl-γ-butyrolactone
γ-Butylbutyrolactone
γ-Butyl-γ-butyrolactone
γ-Octalactone
5-Butyldihydro-2(3H)-furanone
Caprylic acid, γ-hydroxy-, lactone
Octanoic acid, 4-hydroxy-, lactone
Octanoic acid, 4-hydroxy-, γ-lactone
2(3H)-Furanone, 5-butyldihydro-
Identifiers:
SMILES:
CCCCC1CCC(=O)O1
InChI:
InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.19799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8822 | RDKit |
| molecular_mass | 142.20 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/%CE%93-Octalactone None | Legacy Database |
| cas-boiling-point | 132-133 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(CC1)CCCC None | Legacy Database |
| cas-density | 0.9796 g/cm3 @ Temp: 19 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IPBFYZQJXZJBFQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 91 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | γ-Octalactone None | Legacy Database |
| wikipedia-name | γ-Octalactone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.639 | RDKit |
