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P-Mentha-8-Thiol-3-One
CAS: 38462-22-5 | C10H18OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38462-22-5
Molecular Formula:
C10H18OS
Molecular Mass:
186.32 g/mol
Names and Synonyms:
P-Mentha-8-Thiol-3-One
Cyclohexanone, 2-(1-mercapto-1-methylethyl)-5-methyl-
2-(1-Mercapto-1-methylethyl)-5-methylcyclohexanone
Mangone
p-Mentha-8-thiol-3-one
5-Methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
2-(2-Mercaptopropan-2-yl)-5-methylcyclohexan-1-one
2-(2-Mercaptopropan-2-yl)-5-methylcyclohexanone
8-Mercaptomenthone
Identifiers:
SMILES:
CC1CCC(C(C)(C)S)C(=O)C1
InChI:
InChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3
Key Properties
Boiling Point
120 °C @ Press: 10 Torr
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 | 186.32 g/mol | CAS Common Chemistry |
| 186.31999999999996 g/mol | RDKit | |
| 186.107836196 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1CC(C)CCC1C(S)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RVOKNSFEAOYULQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | p-Mentha-8-thiol-3-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.700100000000001 | RDKit |
| Molar Refractivity | 54.57700000000004 | RDKit |
