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Terpinolene
CAS: 586-62-9 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
586-62-9
Molecular Formula:
C10H16
Molecular Weight:
136.238 g/mol
Names and Synonyms:
Terpinolene
1-Methyl-4-(propan-2-ylidene)cyclohex-1-ene
1-Methyl-4-propan-2-ylidene-cyclohexene
Terpinolene 95PF
δ-Terpinene
Nofmer TP
Isoterpinene
4-Isopropylidene-1-methylcyclohexene
Terpinolen
α-Terpinolene
Terpinolene
1-Methyl-4-(1-methylethylidene)cyclohexene
p-Mentha-1,4(8)-diene
Cyclohexene, 1-methyl-4-(1-methylethylidene)-
Identifiers:
SMILES:
CC1=CCC(=C(C)C)CC1
InChI:
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.238 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 |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.453000000000002 | RDKit |
| molecular_mass | 136.24 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| cas-boiling-point | 185 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | C1=C(C)CCC(=C(C)C)C1 None | Legacy Database |
| cas-density | 0.8623 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MOYAFQVGZZPNRA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | Terpinolene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.98200000000003 | RDKit |
