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Molecule
1,6-Dioxacycloheptadecan-7-One
CAS: 6707-60-4 · C15H28O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6707-60-4
- Molecular Formula
- C15H28O3
- Molecular Mass
- 256.39 g/mol
Identifiers
CAS Registry Number
6707-60-4
SMILES
O=C1CCCCCCCCCCOCCCCO1
InChI Key
MRMOPGVGWFNHIN-UHFFFAOYSA-N
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
Names and Synonyms
- 1,6-Dioxacycloheptadecan-7-One Synonym
- 1,6-Dioxacycloheptadecan-7-one Synonym
- 12-Oxa-1,16-hexadecanolide Synonym
- Cervolide Synonym
- Musk 781 Synonym
- NSC 34741 Synonym
- 12-Oxahexadecanolide Synonym
- Undecanoic acid, 11-(4-hydroxybutoxy)-, ο-lactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.39 g/mol | CAS Common Chemistry |
| 256.3859999999999 g/mol | RDKit | |
| 256.386 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9829 g/cm3 @ 420 °C | 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 |
| 3.8509 | RDKit | |
| Molar Refractivity | 72.56500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 256.203844756 g/mol | RDKit |
| Boiling Point | 143 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 256.39 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H28O3.
