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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 Mass:
128.17 g/mol
Names and Synonyms:
Γ-Heptalactone
2(3H)-Furanone, dihydro-5-propyl-
Heptanoic acid, 4-hydroxy-, γ-lactone
Enanthic acid, γ-hydroxy-, lactone
Dihydro-5-propyl-2(3H)-furanone
γ-Heptalactone
γ-Propiobutyrolactone
4-Hydroxyheptanoic acid lactone
γ-Heptanolactone
γ-Propyl-γ-butyrolactone
4-Propyl-4-butanolide
Tetrahydro-5-propyl-2-furanone
4-Heptanolide
(±)-γ-Propyl-γ-butyrolactone
(±)-4-n-Propylbutyrolactone
(RS)-γ-Heptalactone
(±)-γ-Heptalactone
NSC 46097
NSC 46352
Identifiers:
SMILES:
CCCC1CCC(=O)O1
InChI:
InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3
Key Properties
Boiling Point
118-120 °C @ Press: 15 Torr
CAS Common Chemistry
Density
0.98 g/cm³
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 | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| 128.083729624 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9768 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 118-120 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLSVVMPLPMNWBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | γ-Heptalactone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.4921 | RDKit |
| Molar Refractivity | 34.02199999999999 | RDKit |
