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Molecule
Γ-Undecalactone
CAS: 104-67-6 · C11H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104-67-6
- Molecular Formula
- C11H20O2
- Molecular Mass
- 184.28 g/mol
Identifiers
CAS Registry Number
104-67-6
SMILES
CCCCCCCC1CCC(=O)O1
InChI Key
PHXATPHONSXBIL-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
Names and Synonyms
- Γ-Undecalactone Common Name
- 2(3H)-Furanone, 5-heptyldihydro- Synonym
- Undecanoic acid, 4-hydroxy-, γ-lactone Synonym
- 5-Heptyldihydro-2(3H)-furanone Synonym
- γ-n-Heptylbutyrolactone Synonym
- Peach lactone Synonym
- Persicol Synonym
- γ-Undecalactone Synonym
- γ-Undecanolide Synonym
- γ-Heptylbutyrolactone Synonym
- 4-Hydroxyundecanoic acid lactone Synonym
- γ-Undecanolactone Synonym
- γ-Heptyl-γ-butyrolactone Synonym
- 4-Undecanolide Synonym
- γ-(n-Heptyl)-γ-butyrolactone Synonym
- (RS)-γ-Undecalactone Synonym
- (±)-γ-Undecalactone Synonym
- Peche Pure Synonym
- NSC 406421 Synonym
- NSC 46118 Synonym
- NSC 76413 Synonym
- 5-Heptyltetrahydro-2-furanone Synonym
- Neutralizing agent 350120-1 Synonym
- Peach Pure Synonym
- Aldehyde C14 peach Synonym
- 5-Heptyldihydrofuran-2(3H)-one Synonym
- Peach aldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.28 g/mol | CAS Common Chemistry |
| 184.27899999999997 g/mol | RDKit | |
| 184.279 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9494 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 286 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CC1)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PHXATPHONSXBIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | γ-Undecalactone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.052500000000002 | RDKit |
| 3.0525 | RDKit | |
| Molar Refractivity | 52.490000000000045 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 184.14632988 g/mol | RDKit |
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 = 184.28 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O2.
