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(-)-Isopulegol
CAS: 89-79-2 | C10H18O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
89-79-2
Molecular Formula:
C10H18O
Molecular Mass:
154.25 g/mol
Names and Synonyms:
(-)-Isopulegol
Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1R,2S,5R)-
p-Menth-8-en-3-ol, (1R,3R,4S)-(-)-
Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, [1R-(1α,2β,5α)]-
(1R,2S,5R)-5-Methyl-2-(1-methylethenyl)cyclohexanol
Isopulegol
(-)-Isopulegol
l-Isopulegol
iso-Pulegol
(-)-L-Isopulegol
L-Isopulegol
Isopugenol I
(1R,2S,5R)-(-)-Isopulegol
(1R,2S,5R)-2-Isopropenyl-5-methylcyclohexanol
trans-Isoperitenol
Isopulegol I
Coolact
Identifiers:
SMILES:
C=C(C)[C@@H]1CC[C@@H](C)C[C@H]1O
InChI:
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1
Key Properties
Boiling Point
93-94 °C
CAS Common Chemistry
Melting Point
78 °C
CAS Common Chemistry
Density
0.91 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 | 154.25 g/mol | CAS Common Chemistry |
| 154.25300000000001 g/mol | RDKit | |
| 154.135765196 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.911 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 93-94 °C | CAS Common Chemistry |
| Canonical SMILES | OC1CC(C)CCC1C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZYTMANIQRDEHIO-KXUCPTDWSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | (-)-Isopulegol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.359600000000001 | RDKit |
| Molar Refractivity | 47.32580000000002 | RDKit |
