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Β-Phellandrene
CAS: 555-10-2 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
555-10-2
Molecular Formula:
C10H16
Molecular Weight:
136.23799999999997 g/mol
Names and Synonyms:
Β-Phellandrene
beta-Phellandrene
NSC 53044
(±)-β-Phellandrene
β-Phellandrene
4-Isopropyl-1-methylene-2-cyclohexene
3-Isopropyl-6-methylene-1-cyclohexene
3-Methylene-6-(1-methylethyl)cyclohexene
p-Mentha-1(7),2-diene
Cyclohexene, 3-methylene-6-(1-methylethyl)-
Identifiers:
SMILES:
C=C1C=CC(C(C)C)CC1
InChI:
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.24 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| cas-boiling-point | 171.5 °C None | Legacy Database |
| cas-canonical-smile | C=C1C=CC(CC1)C(C)C None | Legacy Database |
| cas-density | 0.8517 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LFJQCDVYDGGFCH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | β-Phellandrene None | Legacy Database |
| LogP | 3.1648000000000023 | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Donors | 0 count | RDKit |
| Hydrogen Bond Acceptors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.84200000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.23799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.125200512 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
