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Gamma-Valerolactone
CAS: 108-29-2 | C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-29-2
Molecular Formula:
C5H8O2
Molecular Weight:
100.11699999999999 g/mol
Names and Synonyms:
Gamma-Valerolactone
Dihydro-5-methylfuranone
Pentano-4-lactone
γ-VL
NSC 33700
(±)-γ-Methylbutyrolactone
(±)-γ-Pentalactone
(RS)-γ-Pentalactone
(±)-4-Methylbutyrolactone
(±)-γ-Valerolactone
5-Methyldihydro-2(3H)-furanone
4-Hydroxypentanoic acid γ-lactone
5-Methyltetrahydro-2-furanone
Dihydro-5-methyl-2-furanone
Tetrahydro-5-methyl-2-furanone
4-Methylbutyrolactone
4-Pentanolide
4-Hydroxyvaleric acid lactone
γ-Methylbutyrolactone
4-Methyl-γ-butyrolactone
γ-Pentalactone
γ-Methyl-γ-butyrolactone
γ-Valerolactone
Pentanoic acid, 4-hydroxy-, γ-lactone
4-Hydroxypentanoic acid lactone
Dihydro-5-methyl-2(3H)-furanone
Valeric acid, γ-hydroxy-, lactone
Valeric acid, 4-hydroxy-, γ-lactone
2(3H)-Furanone, dihydro-5-methyl-
Identifiers:
SMILES:
CC1CCC(=O)O1
InChI:
InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
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 | 100.11699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 0.7119 | RDKit |
| molecular_mass | 100.12 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Gamma-Valerolactone None | Legacy Database |
| cas-boiling-point | 85 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(C)CC1 None | Legacy Database |
| cas-density | 1.05474 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GAEKPEKOJKCEMS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -31 °C None | Legacy Database |
| cas-name | γ-Valerolactone None | Legacy Database |
| wikipedia-name | gamma-Valerolactone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.78799999999999 | RDKit |
