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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 Mass:
114.14 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
Key Properties
Boiling Point
90 °C @ Press: 12 Torr
CAS Common Chemistry
Density
1.04 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.06807956 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.044 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 90 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OCCC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-5-2-3-8-6(7)4-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YHTLGFCVBKENTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | β-Methyl-δ-valerolactone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9595 | RDKit |
| Molar Refractivity | 29.356999999999985 | RDKit |
