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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 Mass:
136.24 g/mol
Names and Synonyms:
Terpinolene
Cyclohexene, 1-methyl-4-(1-methylethylidene)-
p-Mentha-1,4(8)-diene
1-Methyl-4-(1-methylethylidene)cyclohexene
Terpinolene
α-Terpinolene
Terpinolen
4-Isopropylidene-1-methylcyclohexene
Isoterpinene
Nofmer TP
δ-Terpinene
Terpinolene 95PF
1-Methyl-4-propan-2-ylidene-cyclohexene
1-Methyl-4-(propan-2-ylidene)cyclohex-1-ene
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
Key Properties
Boiling Point
185 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.86 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 |
| 136.238 g/mol | RDKit | |
| 136.125200512 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8623 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 185 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | C1=C(C)CCC(=C(C)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MOYAFQVGZZPNRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Terpinolene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.453000000000002 | RDKit |
| Molar Refractivity | 45.98200000000003 | RDKit |
