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Molecule
Γ-Octalactone
CAS: 104-50-7 · C8H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-50-7
- Molecular Formula
- C8H14O2
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
104-50-7
SMILES
CCCCC1CCC(=O)O1
InChI Key
IPBFYZQJXZJBFQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
Names and Synonyms
- Γ-Octalactone Common Name
- 2(3H)-Furanone, 5-butyldihydro- Synonym
- Octanoic acid, 4-hydroxy-, γ-lactone Synonym
- Octanoic acid, 4-hydroxy-, lactone Synonym
- Caprylic acid, γ-hydroxy-, lactone Synonym
- 5-Butyldihydro-2(3H)-furanone Synonym
- γ-Octalactone Synonym
- γ-Butyl-γ-butyrolactone Synonym
- γ-Butylbutyrolactone Synonym
- 4-Butyl-γ-butyrolactone Synonym
- 4-Hydroxyoctanoic acid lactone Synonym
- γ-Octanolactone Synonym
- 4-Octanolide Synonym
- 5-Butyl-1-oxacyclopentan-2-one Synonym
- 5-Butyltetrahydro-2-furanone Synonym
- (±)-4-n-Butylbutyrolactone Synonym
- (RS)-γ-Octalactone Synonym
- (±)-γ-Octalactone Synonym
- NSC 24270 Synonym
- NSC 26509 Synonym
- γ-Caprylolactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999998 g/mol | RDKit | |
| 142.198 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9796 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%93-Octalactone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPBFYZQJXZJBFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | γ-Octalactone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.8822 | RDKit |
| Molar Refractivity | 38.639 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 142.099379688 g/mol | RDKit |
| Boiling Point | 132-133 °C @ 20 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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MW = 142.20 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2.
