Back to Search
Γ-Heptalactone
CAS: 105-21-5 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-21-5
Molecular Formula:
C7H12O2
Molecular Weight:
128.171 g/mol
Names and Synonyms:
Γ-Heptalactone
NSC 46352
NSC 46097
(±)-γ-Heptalactone
(RS)-γ-Heptalactone
(±)-4-n-Propylbutyrolactone
(±)-γ-Propyl-γ-butyrolactone
4-Heptanolide
Tetrahydro-5-propyl-2-furanone
4-Propyl-4-butanolide
γ-Propyl-γ-butyrolactone
γ-Heptanolactone
4-Hydroxyheptanoic acid lactone
γ-Propiobutyrolactone
γ-Heptalactone
Dihydro-5-propyl-2(3H)-furanone
Enanthic acid, γ-hydroxy-, lactone
Heptanoic acid, 4-hydroxy-, γ-lactone
2(3H)-Furanone, dihydro-5-propyl-
Identifiers:
SMILES:
CCCC1CCC(=O)O1
InChI:
InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.17 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 118-120 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(CC1)CCC None | Legacy Database |
| cas-density | 0.9768 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VLSVVMPLPMNWBH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | γ-Heptalactone None | Legacy Database |
| LogP | 1.4921 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.171 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.02199999999999 | RDKit |
