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Γ-Octalactone
CAS: 104-50-7 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-50-7
Molecular Formula:
C8H14O2
Molecular Mass:
142.20 g/mol
Names and Synonyms:
Γ-Octalactone
2(3H)-Furanone, 5-butyldihydro-
Octanoic acid, 4-hydroxy-, γ-lactone
Octanoic acid, 4-hydroxy-, lactone
Caprylic acid, γ-hydroxy-, lactone
5-Butyldihydro-2(3H)-furanone
γ-Octalactone
γ-Butyl-γ-butyrolactone
γ-Butylbutyrolactone
4-Butyl-γ-butyrolactone
4-Hydroxyoctanoic acid lactone
γ-Octanolactone
4-Octanolide
5-Butyl-1-oxacyclopentan-2-one
5-Butyltetrahydro-2-furanone
(±)-4-n-Butylbutyrolactone
(RS)-γ-Octalactone
(±)-γ-Octalactone
NSC 24270
NSC 26509
γ-Caprylolactone
Identifiers:
SMILES:
CCCCC1CCC(=O)O1
InChI:
InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
Key Properties
Boiling Point
132-133 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
91 °C @ Solvent: Ethanol
CAS Common Chemistry
Density
0.98 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 | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999998 g/mol | RDKit | |
| 142.099379688 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9796 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%93-Octalactone | CAS Common Chemistry |
| Boiling Point | 132-133 °C @ Press: 20 Torr | 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 | RDKit |
