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(S)-Limonene
CAS: 5989-54-8 | C10H16
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5989-54-8
Molecular Formula:
C10H16
Molecular Mass:
136.24 g/mol
Names and Synonyms:
(S)-Limonene
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (4S)-
p-Mentha-1,8-diene, (S)-(-)-
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)-
(4S)-1-Methyl-4-(1-methylethenyl)cyclohexene
l-Limonene
(-)-Limonene
(-)-(S)-Limonene
(S)-Limonene
β-Limonene
(S)-(-)-Limonene
(-)-α-Limonene
(S)-4-Isopropenyl-1-methyl-1-cyclohexene
(4S)-Limonene
(-)-(4S)-Limonene
l-Carvene
(S)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
(4S)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
Identifiers:
SMILES:
C=C(C)[C@@H]1CC=C(C)CC1
InChI:
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1
Key Properties
Boiling Point
176 °C
CAS Common Chemistry
Melting Point
-90 °C
CAS Common Chemistry
Density
0.84 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 | 136.24 g/mol | CAS Common Chemistry |
| 136.23799999999997 g/mol | RDKit | |
| 136.125200512 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8402 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 176 °C | CAS Common Chemistry |
| Canonical SMILES | C=C(C)C1CC=C(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XMGQYMWWDOXHJM-SNVBAGLBSA-N | CAS Common Chemistry |
| Melting Point | -90 °C | CAS Common Chemistry |
| Name | (S)-Limonene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.308900000000002 | RDKit |
| Molar Refractivity | 45.91200000000003 | RDKit |
