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(-)-Isopulegol
CAS: 89-79-2 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-79-2
Molecular Formula:
C10H18O
Molecular Weight:
154.25300000000001 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
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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.25 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database | |
| cas-boiling-point | 93-94 °C | Legacy Database | |
| cas-canonical-smile | OC1CC(C)CCC1C(=C)C | Legacy Database | |
| cas-density | 0.911 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-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 | Legacy Database | |
| cas-inchi-key | InChIKey=ZYTMANIQRDEHIO-KXUCPTDWSA-N | Legacy Database | |
| cas-melting-point | 78 °C | Legacy Database | |
| cas-name | (-)-Isopulegol | Legacy Database | |
| LogP | 2.359600000000001 | RDKit | |
| Molecular | Molecular Weight | 154.25300000000001 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 | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Molar | Molar Refractivity | 47.32580000000002 | RDKit |
