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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 Weight:
114.14399999999999 g/mol
Names and Synonyms:
Γ-Hexalactone
NSC 24255
NSC 134769
(±)-γ-Hexalactone
(RS)-γ-Hexalactone
(±)-4-Ethylbutyrolactone
(±)-γ-Ethyl-γ-butyrolactone
5-Ethyltetrahydro-2-furanone
γ-Hexanolide
4-Hexanolide
4-Ethyl-4-butanolide
6-Caprolactone
γ-Hexanolactone
4-Hydroxyhexanoic acid lactone
γ-Ethylbutyrolactone
γ-Ethyl-γ-butyrolactone
γ-Hexalactone
γ-Caprolactone
5-Ethyldihydro-2(3H)-furanone
Caproic acid, γ-hydroxy-, lactone
Hexanoic acid, 4-hydroxy-, lactone
Hexanoic acid, 4-hydroxy-, γ-lactone
2(3H)-Furanone, 5-ethyldihydro-
Identifiers:
SMILES:
CCC1CCC(=O)O1
InChI:
InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 114.14 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database | |
| cas-boiling-point | 215.5 °C | Legacy Database | |
| cas-canonical-smile | O=C1OC(CC)CC1 | Legacy Database | |
| cas-density | 1.027 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=JBFHTYHTHYHCDJ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -18 °C | Legacy Database | |
| cas-name | γ-Hexalactone | Legacy Database | |
| LogP | 1.1019999999999999 | RDKit | |
| Molecular | Molecular Weight | 114.14399999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 114.06807956 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 26.3 Ų | RDKit |
| Molar | Molar Refractivity | 29.404999999999987 | RDKit |
