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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 Mass:
100.12 g/mol
Names and Synonyms:
Gamma-Valerolactone
2(3H)-Furanone, dihydro-5-methyl-
Valeric acid, 4-hydroxy-, γ-lactone
Valeric acid, γ-hydroxy-, lactone
Dihydro-5-methyl-2(3H)-furanone
4-Hydroxypentanoic acid lactone
Pentanoic acid, 4-hydroxy-, γ-lactone
γ-Valerolactone
γ-Methyl-γ-butyrolactone
γ-Pentalactone
4-Methyl-γ-butyrolactone
γ-Methylbutyrolactone
4-Hydroxyvaleric acid lactone
4-Pentanolide
4-Methylbutyrolactone
Tetrahydro-5-methyl-2-furanone
Dihydro-5-methyl-2-furanone
5-Methyltetrahydro-2-furanone
4-Hydroxypentanoic acid γ-lactone
5-Methyldihydro-2(3H)-furanone
(±)-γ-Valerolactone
(±)-4-Methylbutyrolactone
(RS)-γ-Pentalactone
(±)-γ-Pentalactone
(±)-γ-Methylbutyrolactone
NSC 33700
γ-VL
Pentano-4-lactone
Dihydro-5-methylfuranone
Identifiers:
SMILES:
CC1CCC(=O)O1
InChI:
InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
Key Properties
Boiling Point
85 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
-31 °C
CAS Common Chemistry
Density
1.05 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 | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999999 g/mol | RDKit | |
| 100.052429496 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.05474 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gamma-Valerolactone | CAS Common Chemistry |
| Boiling Point | 85 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GAEKPEKOJKCEMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31 °C | CAS Common Chemistry |
| Name | γ-Valerolactone | CAS Common Chemistry |
| gamma-Valerolactone | CAS Common Chemistry | |
| Heavy Atom Count | 7 | 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 | 0.7119 | RDKit |
| Molar Refractivity | 24.78799999999999 | RDKit |
