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1,6-Dioxacycloheptadecan-7-One
CAS: 6707-60-4 | C15H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6707-60-4
Molecular Formula:
C15H28O3
Molecular Mass:
256.39 g/mol
Names and Synonyms:
1,6-Dioxacycloheptadecan-7-One
1,6-Dioxacycloheptadecan-7-one
12-Oxa-1,16-hexadecanolide
Cervolide
Musk 781
NSC 34741
12-Oxahexadecanolide
Undecanoic acid, 11-(4-hydroxybutoxy)-, ο-lactone
Identifiers:
SMILES:
O=C1CCCCCCCCCCOCCCCO1
InChI:
InChI=1S/C15H28O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-14H2
Key Properties
Boiling Point
143 °C @ Press: 3 Torr
CAS Common Chemistry
Density
0.98 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 | 256.39 g/mol | CAS Common Chemistry |
| 256.3859999999999 g/mol | RDKit | |
| 256.203844756 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9829 g/cm3 @ Temp: 420 °C | CAS Common Chemistry | |
| Boiling Point | 143 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OCCCCOCCCCCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H28O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MRMOPGVGWFNHIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,6-Dioxacycloheptadecan-7-one | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.850900000000003 | RDKit |
| Molar Refractivity | 72.56500000000005 | RDKit |
