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Β-Methyl-Δ-Valerolactone
CAS: 1121-84-2 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1121-84-2
Molecular Formula:
C6H10O2
Molecular Weight:
114.14399999999999 g/mol
Names and Synonyms:
Β-Methyl-Δ-Valerolactone
2H-Pyran-2-one, tetrahydro-4-methyl-
Valeric acid, 5-hydroxy-3-methyl-, lactone
Valeric acid, 5-hydroxy-3-methyl-, δ-lactone
Tetrahydro-4-methyl-2H-pyran-2-one
β-Methyl-δ-valerolactone
(±)-3-Methylvalerolactone
NSC 32358
4-Methyltetrahydropyran-2-one
3-Methyl-δ-valerolactone
4-Methyltetrahydro-2H-pyran-2-one
(RS)-tetrahydro-4-methylpyran-2-one
Identifiers:
SMILES:
CC1CCOC(=O)C1
InChI:
InChI=1S/C6H10O2/c1-5-2-3-8-6(7)4-5/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.14 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| cas-boiling-point | 90 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OCCC(C)C1 None | Legacy Database |
| cas-density | 1.044 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O2/c1-5-2-3-8-6(7)4-5/h5H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YHTLGFCVBKENTE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | β-Methyl-δ-valerolactone None | Legacy Database |
| LogP | 0.9595 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.356999999999985 | RDKit |
