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(±)-Δ-Hexalactone
CAS: 823-22-3 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
823-22-3
Molecular Formula:
C6H10O2
Molecular Weight:
114.14399999999999 g/mol
Names and Synonyms:
(±)-Δ-Hexalactone
2H-Pyran-2-one, tetrahydro-6-methyl-
Hexanoic acid, 5-hydroxy-, lactone
Tetrahydro-6-methyl-2H-pyran-2-one
Hexanoic acid, 5-hydroxy-, δ-lactone
5-Hydroxyhexanoic acid lactone
δ-Hexalactone
δ-Methyl-δ-valerolactone
δ-Caprolactone
6-Methylvalerolactone
δ-Hexanolide
(±)-5-Hexanolide
(RS)-δ-Hexalactone
(±)-δ-Hexalactone
NSC 134774
NSC 32863
6-Methyl-δ-valerolactone
6-Methyltetrahydropyran-2-one
5-Hexanolide
6-Methyl-2H-tetrahydropyran-2-one
δ-Hexanolactone
Identifiers:
SMILES:
CC1CCCC(=O)O1
InChI:
InChI=1S/C6H10O2/c1-5-3-2-4-6(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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.14399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1019999999999999 | RDKit |
| molecular_mass | 114.14 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| cas-boiling-point | 101-102 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(C)CCC1 None | Legacy Database |
| cas-density | 1.0162 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RZTOWFMDBDPERY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 16-18 °C None | Legacy Database |
| cas-name | (±)-δ-Hexalactone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.404999999999987 | RDKit |
