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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
Names and Synonyms:
Γ-Undecalactone
2(3H)-Furanone, 5-heptyldihydro-
Undecanoic acid, 4-hydroxy-, γ-lactone
5-Heptyldihydro-2(3H)-furanone
γ-n-Heptylbutyrolactone
Peach lactone
Persicol
γ-Undecalactone
γ-Undecanolide
γ-Heptylbutyrolactone
4-Hydroxyundecanoic acid lactone
γ-Undecanolactone
γ-Heptyl-γ-butyrolactone
4-Undecanolide
γ-(n-Heptyl)-γ-butyrolactone
(RS)-γ-Undecalactone
(±)-γ-Undecalactone
Peche Pure
NSC 406421
NSC 46118
NSC 76413
5-Heptyltetrahydro-2-furanone
Neutralizing agent 350120-1
Peach Pure
Aldehyde C14 peach
5-Heptyldihydrofuran-2(3H)-one
Peach aldehyde
Identifiers:
SMILES:
CCCCCCCC1CCC(=O)O1
InChI:
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
Key Properties
Boiling Point
286 °C
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 |
| 0.9494 g/cm3 @ Temp: 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 |
| Molar Refractivity | 52.490000000000045 | RDKit |
