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Molecule
Γ-Hexalactone
CAS: 695-06-7 · C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 695-06-7
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
695-06-7
SMILES
CCC1CCC(=O)O1
InChI Key
JBFHTYHTHYHCDJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3
Names and Synonyms
- Γ-Hexalactone Common Name
- 2(3H)-Furanone, 5-ethyldihydro- Synonym
- Hexanoic acid, 4-hydroxy-, γ-lactone Synonym
- Hexanoic acid, 4-hydroxy-, lactone Synonym
- Caproic acid, γ-hydroxy-, lactone Synonym
- 5-Ethyldihydro-2(3H)-furanone Synonym
- γ-Caprolactone Synonym
- γ-Hexalactone Synonym
- γ-Ethyl-γ-butyrolactone Synonym
- γ-Ethylbutyrolactone Synonym
- 4-Hydroxyhexanoic acid lactone Synonym
- γ-Hexanolactone Synonym
- 6-Caprolactone Synonym
- 4-Ethyl-4-butanolide Synonym
- 4-Hexanolide Synonym
- γ-Hexanolide Synonym
- 5-Ethyltetrahydro-2-furanone Synonym
- (±)-γ-Ethyl-γ-butyrolactone Synonym
- (±)-4-Ethylbutyrolactone Synonym
- (RS)-γ-Hexalactone Synonym
- (±)-γ-Hexalactone Synonym
- NSC 134769 Synonym
- NSC 24255 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.027 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 215.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBFHTYHTHYHCDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -18 °C | CAS Common Chemistry |
| Name | γ-Hexalactone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1019999999999999 | RDKit |
| 1.102 | RDKit | |
| Molar Refractivity | 29.404999999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 114.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 114.14 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
