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Molecule
P-Menthan-3-One
CAS: 10458-14-7 · C10H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10458-14-7
- Molecular Formula
- C10H18O
- Molecular Mass
- 154.25 g/mol
Identifiers
CAS Registry Number
10458-14-7
SMILES
CC1CCC(C(C)C)C(=O)C1
InChI Key
NFLGAXVYCFJBMK-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3
Names and Synonyms
- P-Menthan-3-One Common Name
- Cyclohexanone, 5-methyl-2-(1-methylethyl)- Synonym
- p-Menthan-3-one Synonym
- 5-Methyl-2-(1-methylethyl)cyclohexanone Synonym
- 2-Isopropyl-5-methylcyclohexanone Synonym
- 5-Methyl-2-isopropylcyclohexanone Synonym
- NSC 113134 Synonym
- NSC 9280 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.25 g/mol | CAS Common Chemistry |
| 154.25299999999996 g/mol | RDKit | |
| 154.253 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8975 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CC(C)CCC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NFLGAXVYCFJBMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25.02 °C | CAS Common Chemistry |
| Name | p-Menthan-3-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.6477000000000013 | RDKit |
| 2.6477 | RDKit | |
| Molar Refractivity | 46.35000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 154.135765196 g/mol | RDKit |
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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20
0 ppm
| 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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Quick conversion
MW = 154.25 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O.
