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Molecule
(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
Identifiers
CAS Registry Number
5989-54-8
SMILES
C=C(C)[C@@H]1CC=C(C)CC1
InChI Key
XMGQYMWWDOXHJM-SNVBAGLBSA-N
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
Names and Synonyms
- (S)-Limonene Synonym
- Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (4S)- Synonym
- p-Mentha-1,8-diene, (S)-(-)- Synonym
- Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)- Synonym
- (4S)-1-Methyl-4-(1-methylethenyl)cyclohexene Synonym
- l-Limonene Synonym
- (-)-Limonene Synonym
- (-)-(S)-Limonene Synonym
- (S)-Limonene Synonym
- β-Limonene Synonym
- (S)-(-)-Limonene Synonym
- (-)-α-Limonene Synonym
- (S)-4-Isopropenyl-1-methyl-1-cyclohexene Synonym
- (4S)-Limonene Synonym
- (-)-(4S)-Limonene Synonym
- l-Carvene Synonym
- (S)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene Synonym
- (4S)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.24 g/mol | CAS Common Chemistry |
| 136.23799999999997 g/mol | RDKit | |
| 136.238 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8402 g/cm3 @ 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 |
| 3.3089 | RDKit | |
| 3.19 | chempirical lib | |
| Molar Refractivity | 45.91200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 136.125200512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 136.24 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16.
