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Molecule
Delta-Valerolactone
CAS: 542-28-9 · C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 542-28-9
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
542-28-9
SMILES
O=C1CCCCO1
InChI Key
OZJPLYNZGCXSJM-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2
Names and Synonyms
- Delta-Valerolactone Common Name
- 2H-Pyran-2-one, tetrahydro- Synonym
- Valeric acid, 5-hydroxy-, δ-lactone Synonym
- Tetrahydro-2H-pyran-2-one Synonym
- δ-Valerolactone Synonym
- Pentanoic acid, 5-hydroxy-, δ-lactone Synonym
- Tetrahydro-2-pyranone Synonym
- 5-Valerolactone Synonym
- 5-Hydroxypentanoic acid δ-lactone Synonym
- δ-Valeryllactone Synonym
- 1-Oxacyclohexan-2-one Synonym
- 2-Oxotetrahydropyran Synonym
- 5-Hydroxypentanoic acid lactone Synonym
- NSC 6247 Synonym
- Pentan-5-olide Synonym
- Oxan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.117 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1130 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Delta-Valerolactone | CAS Common Chemistry |
| Boiling Point | 219 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OZJPLYNZGCXSJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -12.5 °C | CAS Common Chemistry |
| Name | δ-Valerolactone | CAS Common Chemistry |
| delta-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 | 0.7135 | RDKit |
| Molar Refractivity | 24.809999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 100.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
