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P-Menthan-3-One
CAS: 10458-14-7 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10458-14-7
Molecular Formula:
C10H18O
Molecular Weight:
154.25299999999996 g/mol
Names and Synonyms:
P-Menthan-3-One
NSC 9280
NSC 113134
5-Methyl-2-isopropylcyclohexanone
2-Isopropyl-5-methylcyclohexanone
5-Methyl-2-(1-methylethyl)cyclohexanone
p-Menthan-3-one
Cyclohexanone, 5-methyl-2-(1-methylethyl)-
Identifiers:
SMILES:
CC1CCC(C(C)C)C(=O)C1
InChI:
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.25299999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.135765196 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Physical Properties | LogP | 2.6477000000000013 | RDKit |
| molecular_mass | 154.25 g/mol | Legacy Database | |
| density | 0.90 g/cm³ | Legacy Database | |
| cas-boiling-point | 210 °C | Legacy Database | |
| cas-canonical-smile | O=C1CC(C)CCC1C(C)C | Legacy Database | |
| cas-density | 0.8975 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=NFLGAXVYCFJBMK-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 25.02 °C | Legacy Database | |
| cas-name | p-Menthan-3-one | Legacy Database | |
| Molar | Molar Refractivity | 46.35000000000002 | RDKit |
