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Molecule
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
Identifiers
CAS Registry Number
105-21-5
SMILES
CCCC1CCC(=O)O1
InChI Key
VLSVVMPLPMNWBH-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3
Names and Synonyms
- Γ-Heptalactone Common Name
- 2(3H)-Furanone, dihydro-5-propyl- Synonym
- Heptanoic acid, 4-hydroxy-, γ-lactone Synonym
- Enanthic acid, γ-hydroxy-, lactone Synonym
- Dihydro-5-propyl-2(3H)-furanone Synonym
- γ-Heptalactone Synonym
- γ-Propiobutyrolactone Synonym
- 4-Hydroxyheptanoic acid lactone Synonym
- γ-Heptanolactone Synonym
- γ-Propyl-γ-butyrolactone Synonym
- 4-Propyl-4-butanolide Synonym
- Tetrahydro-5-propyl-2-furanone Synonym
- 4-Heptanolide Synonym
- (±)-γ-Propyl-γ-butyrolactone Synonym
- (±)-4-n-Propylbutyrolactone Synonym
- (RS)-γ-Heptalactone Synonym
- (±)-γ-Heptalactone Synonym
- NSC 46097 Synonym
- NSC 46352 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9768 g/cm3 | CAS Common Chemistry | |
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 128.083729624 g/mol | RDKit |
| Boiling Point | 118-120 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 128.17 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
