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Δ-Undecalactone
CAS: 710-04-3 | C11H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
710-04-3
Molecular Formula:
C11H20O2
Molecular Mass:
184.28 g/mol
Names and Synonyms:
Δ-Undecalactone
2H-Pyran-2-one, 6-hexyltetrahydro-
Undecanoic acid, 5-hydroxy-, δ-lactone
Hendecanoic acid, 5-hydroxy-, lactone
6-Hexyltetrahydro-2H-pyran-2-one
δ-Hexylvalerolactone
Δ-Hexyl-Δ-valerolactone
5-Hydroxyundecanoic acid lactone
δ-Undecalactone
5-Undecanolide
(±)-δ-Undecalactone
(RS)-δ-Undecalactone
δ-Undecanolactone
6-Hexyl-2H-tetrahydropyran-2-one
Undecanoic-δ-lactone
Identifiers:
SMILES:
CCCCCCC1CCCC(=O)O1
InChI:
InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3
Key Properties
Boiling Point
145 °C @ Press: 8 Torr
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 | |
| Boiling Point | 145 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CCC1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YZRXRLLRSPQHDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | δ-Undecalactone | 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 |
