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Pentadecalactone
CAS: 106-02-5 | C15H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-02-5
Molecular Formula:
C15H28O2
Molecular Mass:
240.39 g/mol
Names and Synonyms:
Pentadecalactone
Oxacyclohexadecan-2-one
Pentadecanoic acid, 15-hydroxy-, ξ-lactone
Exaltolide
Pentadecanolide
Thibetolide
Pentadecalactone
1,15-Pentadecanolide
Cyclopentadecanolide
2-Pentadecalone
Muskalactone
15-Pentadecanolide
Pentadecanolactone
Pentalide
15-Hydroxypentadecanoic acid lactone
1-Oxacyclohexadecan-2-one
NSC 36763
CPE 215
cpd Supra
ω-Pentadecalactone
Macrolide Supra
15-Pentadecanolactone
Identifiers:
SMILES:
O=C1CCCCCCCCCCCCCCO1
InChI:
InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2
Key Properties
Boiling Point
176 °C
CAS Common Chemistry
Melting Point
32 °C
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 | 240.39 g/mol | CAS Common Chemistry |
| 240.38699999999992 g/mol | RDKit | |
| 240.208930136 g/mol | RDKit | |
| Boiling Point | 176 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OCCCCCCCCCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FKUPPRZPSYCDRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | Pentadecalactone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.614500000000004 | RDKit |
| Molar Refractivity | 70.98000000000006 | RDKit |
