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Γ-Dodecalactone
CAS: 2305-05-7 | C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2305-05-7
Molecular Formula:
C12H22O2
Molecular Mass:
198.31 g/mol
Names and Synonyms:
Γ-Dodecalactone
2(3H)-Furanone, dihydro-5-octyl-
Dodecanoic acid, 4-hydroxy-, γ-lactone
Dihydro-5-octyl-2(3H)-furanone
γ-Dodecalactone
4-Dodecanolide
γ-Octyl-γ-butyrolactone
4-Hydroxydodecanoic acid lactone
γ-Dodecanolactone
4-Hydroxydodecanoic acid γ-lactone
5-Octyltetrahydro-2-furanone
(±)-4-n-Octylbutyrolactone
(RS)-γ-Dodecalactone
(±)-γ-Dodecalactone
NSC 26511
γ-Laurolactone
5-Octyldihydrofuran-2(3H)-one
Identifiers:
SMILES:
CCCCCCCCC1CCC(=O)O1
InChI:
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
Key Properties
Boiling Point
130 °C @ Press: 0.51 Torr
CAS Common Chemistry
Melting Point
17-18 °C
CAS Common Chemistry
Density
0.94 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 | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999995 g/mol | RDKit | |
| 198.161979944 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9383 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 130 °C @ Press: 0.51 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CC1)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGPCZPLRVAWXPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17-18 °C | CAS Common Chemistry |
| Name | γ-Dodecalactone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.4426000000000023 | RDKit |
| Molar Refractivity | 57.10700000000005 | RDKit |
