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(±)-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
Names and Synonyms:
(±)-Muscone
Cyclopentadecanone, 3-methyl-
Muscone
3-Methylcyclopentadecanone
Muskone
Moschus ketone
(±)-Muscone
dl-Muscone
3-Methylcyclopentadecan-1-one
Identifiers:
SMILES:
CC1CCCCCCCCCCCCC(=O)C1
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
Key Properties
Boiling Point
130 °C @ Press: 0.5 Torr
CAS Common Chemistry
Density
0.99 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 | 238.41 g/mol | CAS Common Chemistry |
| 238.41499999999994 g/mol | RDKit | |
| 238.22966558 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9921 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 130 °C @ Press: 0.5 Torr | 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 |
| Molar Refractivity | 74.19200000000006 | RDKit |
