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Molecule
Gamma-Valerolactone
CAS: 108-29-2 · C5H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-29-2
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
108-29-2
SMILES
CC1CCC(=O)O1
InChI Key
GAEKPEKOJKCEMS-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
Names and Synonyms
- Gamma-Valerolactone Common Name
- 2(3H)-Furanone, dihydro-5-methyl- Synonym
- Valeric acid, 4-hydroxy-, γ-lactone Synonym
- Valeric acid, γ-hydroxy-, lactone Synonym
- Dihydro-5-methyl-2(3H)-furanone Synonym
- 4-Hydroxypentanoic acid lactone Synonym
- Pentanoic acid, 4-hydroxy-, γ-lactone Synonym
- γ-Valerolactone Synonym
- γ-Methyl-γ-butyrolactone Synonym
- γ-Pentalactone Synonym
- 4-Methyl-γ-butyrolactone Synonym
- γ-Methylbutyrolactone Synonym
- 4-Hydroxyvaleric acid lactone Synonym
- 4-Pentanolide Synonym
- 4-Methylbutyrolactone Synonym
- Tetrahydro-5-methyl-2-furanone Synonym
- Dihydro-5-methyl-2-furanone Synonym
- 5-Methyltetrahydro-2-furanone Synonym
- 4-Hydroxypentanoic acid γ-lactone Synonym
- 5-Methyldihydro-2(3H)-furanone Synonym
- (±)-γ-Valerolactone Synonym
- (±)-4-Methylbutyrolactone Synonym
- (RS)-γ-Pentalactone Synonym
- (±)-γ-Pentalactone Synonym
- (±)-γ-Methylbutyrolactone Synonym
- NSC 33700 Synonym
- γ-VL Synonym
- Pentano-4-lactone Synonym
- Dihydro-5-methylfuranone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999999 g/mol | RDKit | |
| 100.117 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.05474 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gamma-Valerolactone | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 100.052429496 g/mol | RDKit |
| Boiling Point | 85 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 100.12 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
