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5-Hexyldihydro-5-Methyl-2(3H)-Furanone
CAS: 7011-83-8 | C11H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7011-83-8
Molecular Formula:
C11H20O2
Molecular Mass:
184.28 g/mol
Names and Synonyms:
5-Hexyldihydro-5-Methyl-2(3H)-Furanone
2(3H)-Furanone, 5-hexyldihydro-5-methyl-
Decanoic acid, 4-hydroxy-4-methyl-, γ-lactone
Capric acid, γ-hydroxy-γ-methyl-, lactone
5-Hexyldihydro-5-methyl-2(3H)-furanone
4-Methyldecanolide
γ-Methyl-γ-decalactone
γ-Methyl-γ-decanolactone
4-Methyl-4-decanolide
NSC 141822
Lactojamon
Lactojasmone
5-Hexyl-5-methyldihydrofuran-2(3H)-one
Identifiers:
SMILES:
CCCCCCC1(C)CCC(=O)O1
InChI:
InChI=1S/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3
Key Properties
Boiling Point
120-125 °C @ Press: 4-5 Torr
CAS Common Chemistry
Density
0.95 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 | 184.28 g/mol | CAS Common Chemistry |
| 184.27899999999997 g/mol | RDKit | |
| 184.14632988 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.950 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 120-125 °C @ Press: 4-5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C)(CC1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ALWUKGXLBSQSMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Hexyldihydro-5-methyl-2(3H)-furanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.052500000000002 | RDKit |
| Molar Refractivity | 52.490000000000045 | RDKit |
