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Molecule
1,7-Dioxacycloheptadecan-8-One
CAS: 3391-83-1 · C15H28O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3391-83-1
- Molecular Formula
- C15H28O3
- Molecular Mass
- 256.39 g/mol
Identifiers
CAS Registry Number
3391-83-1
SMILES
O=C1CCCCCCCCCOCCCCCO1
InChI Key
MKEIDVFLAWJKMY-UHFFFAOYSA-N
InChI
InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2
Names and Synonyms
- 1,7-Dioxacycloheptadecan-8-One Synonym
- 1,7-Dioxacycloheptadecan-8-one Synonym
- Decanoic acid, 10-[(5-hydroxypentyl)oxy]-, ο-lactone Synonym
- Musk R 1 Synonym
- 11-Oxa-16-hexadecanolide 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 | |
| Canonical SMILES | O=C1OCCCCCOCCCCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MKEIDVFLAWJKMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | 1,7-Dioxacycloheptadecan-8-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 | 120 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 256.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H28O3.
