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Delta-Nonalactone
CAS: 3301-94-8 | C9H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3301-94-8
Molecular Formula:
C9H16O2
Molecular Mass:
156.23 g/mol
Names and Synonyms:
Delta-Nonalactone
2H-Pyran-2-one, 6-butyltetrahydro-
Nonanoic acid, 5-hydroxy-, δ-lactone
Nonanoic acid, 5-hydroxy-, lactone
6-Butyltetrahydro-2H-pyran-2-one
5-Hydroxynonanoic acid δ-lactone
δ-Nonalactone
δ-Butylvalerolactone
Nonan-1,5-olide
δ-Butyl-δ-valerolactone
5-Nonanolide
(±)-δ-Nonalactone
(RS)-δ-Nonalactone
δ-Nonanolactone
Identifiers:
SMILES:
CCCCC1CCCC(=O)O1
InChI:
InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3
Key Properties
Boiling Point
137-138 °C @ Press: 11 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 | 156.23 g/mol | CAS Common Chemistry |
| 156.225 g/mol | RDKit | |
| 156.115029752 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Delta-Nonalactone | CAS Common Chemistry |
| Boiling Point | 137-138 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CCC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXRBWNLUQYZAAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | δ-Nonalactone | CAS Common Chemistry |
| delta-Nonalactone | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2723000000000004 | RDKit |
| Molar Refractivity | 43.256000000000014 | RDKit |
