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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
Names and Synonyms:
Delta-Valerolactone
2H-Pyran-2-one, tetrahydro-
Valeric acid, 5-hydroxy-, δ-lactone
Tetrahydro-2H-pyran-2-one
δ-Valerolactone
Pentanoic acid, 5-hydroxy-, δ-lactone
Tetrahydro-2-pyranone
5-Valerolactone
5-Hydroxypentanoic acid δ-lactone
δ-Valeryllactone
1-Oxacyclohexan-2-one
2-Oxotetrahydropyran
5-Hydroxypentanoic acid lactone
NSC 6247
Pentan-5-olide
Oxan-2-one
Identifiers:
SMILES:
O=C1CCCCO1
InChI:
InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2
Key Properties
Boiling Point
219 °C
CAS Common Chemistry
Melting Point
-12.5 °C
CAS Common Chemistry
Density
1.11 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 |
| 100.117 g/mol | RDKit | |
| 100.052429496 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1130 g/cm3 @ Temp: 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 | RDKit |
