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Molecule
(±)-Muscone
CAS: 541-91-3 · C16H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 541-91-3
- Molecular Formula
- C16H30O
- Molecular Mass
- 238.41 g/mol
Identifiers
CAS Registry Number
541-91-3
SMILES
CC1CCCCCCCCCCCCC(=O)C1
InChI Key
ALHUZKCOMYUFRB-UHFFFAOYSA-N
InChI
InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3
Names and Synonyms
- (±)-Muscone Common Name
- Cyclopentadecanone, 3-methyl- Synonym
- Muscone Synonym
- 3-Methylcyclopentadecanone Synonym
- Muskone Synonym
- Moschus ketone Synonym
- (±)-Muscone Synonym
- dl-Muscone Synonym
- 3-Methylcyclopentadecan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.41 g/mol | CAS Common Chemistry |
| 238.41499999999994 g/mol | RDKit | |
| 238.415 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9921 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CCCCCCCCCCCCC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ALHUZKCOMYUFRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-Muscone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.276500000000005 | RDKit |
| 5.2765 | RDKit | |
| 5.65 | chempirical lib | |
| Molar Refractivity | 74.19200000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 238.22966558 g/mol | RDKit |
| Boiling Point | 130 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 238.41 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H30O.
