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| CAS No.: | 586-62-9 |
|---|---|
| Name: | Terpinolene |
| Molecular Structure: | |
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|
|
| Formula: | C10H16 |
| Molecular Weight: | 136.237 |
| Synonyms: | p-Mentha-1,4(8)-diene(8CI);1-Methyl-4-(1-methylethylidene)-cyclohexene;4-Isopropylidene-1-methylcyclohexene;Isoterpinene;Nofmer TP;Terpinolen;Terpinolene;a-Terpinolene;d-Terpinene; |
| EINECS: | 209-578-0 |
| Density: | 0.853 g/cm3 |
| Melting Point: | <25 °C |
| Boiling Point: | 182 °C at 760 mmHg |
| Flash Point: | 64.4 °C |
| Solubility: | 6.812mg/L(25 oC) |
| Appearance: | Water-white to pale amber liq. Sweet, pine odor. |
| Hazard Symbols: |
 N
|
| Risk Codes: | 50/53 |
| Safety: | 60-61-24/25-22-23 |
| PSA: | 0.00000 |
| LogP: | 3.45300 |
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| Conditions | Yield |
|---|---|
| With lithium; biphenyl In 1,2-dimethoxyethane for 5.5h; | 75% |
| Conditions | Yield |
|---|---|
| With lithium In tetrahydrofuran for 98h; Heating; | 75% |
- 586-62-9
Terpinolene
| Conditions | Yield |
|---|---|
| With biphenyl; lithium In 1,2-dimethoxyethane for 12h; Heating; | 70.1% |
- 201230-82-2
carbon monoxide
- 138-86-3
limonene.
A
- 586-62-9
Terpinolene
B
- 6784-13-0
3-(4-methyl-3-cyclohexen-1-yl)-butyraldehyde
| Conditions | Yield |
|---|---|
| With hydrogen In toluene at 80℃; under 30402 Torr; for 24h; Catalytic behavior; Autoclave; | A 32% B 68% |
- 117969-60-5
(2E)-1-fluoro-3,7-dimethylocta-2,6-diene
A
- 586-62-9
Terpinolene
B
- 99-86-5
1-methyl-4-isopropyl-1,3-cyclohexadiene
C
- 1543-97-1
4-(1-fluoro-1-methylethyl)-1-methylcyclohexene
D
- 125081-51-8
3-fluoro-3,7-dimethylocta-1,6-diene
| Conditions | Yield |
|---|---|
| In C6D6 at 60℃; for 24h; Inert atmosphere; NMR tube (teflon insert); | A 6% B 10% C 59% D 10% |
- 5989-27-5
D-limonene
A
- 1195-32-0
1-methyl-4-isopropenylbenzene
B
- 586-62-9
Terpinolene
C
- 99-86-5
1-methyl-4-isopropyl-1,3-cyclohexadiene
| Conditions | Yield |
|---|---|
| With 2,6-di-tert-butyl-pyridine; palladium(II) trifluoroacetate; copper dichloride In N,N-dimethyl-formamide at 80℃; for 40h; Inert atmosphere; Molecular sieve; | A 57% B 8% C 5% |
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Standards and Recommendations
Specification
The Terpinolene is an organic compound with the formula C10H16. The IUPAC name of this chemical is 1-methyl-4-propan-2-ylidenecyclohexene. With the CAS registry number 586-62-9, it is also named as 1-Methyl-4-(2-propanyliden)cyclohexen. The product's categories are Biochemistry; Monocyclic Monoterpenes; Terpenes. Besides, it should be stored in cool and dry place. It is used for low-grade soap flavor formula, and it can also be applied as a preservative and industrial solvents.
Physical properties about Terpinolene are: (1)ACD/LogP: 4.67; (2)ACD/LogD (pH 5.5): 4.67; (3)ACD/LogD (pH 7.4): 4.67; (4)ACD/BCF (pH 5.5): 2081.36; (5)ACD/BCF (pH 7.4): 2081.36; (6)ACD/KOC (pH 5.5): 8257.89; (7)ACD/KOC (pH 7.4): 8257.89; (8)Index of Refraction: 1.481; (9)Molar Refractivity: 45.45 cm3; (10)Molar Volume: 159.6 cm3; (11)Polarizability: 18.02×10-24cm3; (12)Surface Tension: 27.3 dyne/cm; (13)Density: 0.853 g/cm3; (14)Flash Point: 64.4 °C; (15)Enthalpy of Vaporization: 40.11 kJ/mol; (16)Boiling Point: 182 °C at 760 mmHg; (17)Vapour Pressure: 1.13 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,7-dimethyl-octa-1,6-dien-3-ol. This reaction will need reagent Ac2O, Sc(OTf)3 and solvent benzene. The reaction time is 3 hours at ambient temperature. The yield is about 41%.
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Uses of Terpinolene: it can be used to produce C10H16O2 at temperature of 24 °C. This reaction is a kind of Epoxidation. It will need reagent aq. hydrogen peroξde, pyridine and solvent CH2Cl2 with reaction time of 2 hours. The yield is about 99%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Please do not breathe dust and do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).When you are using it, avoid contact with skin and eyes and avoid release to the environment. Refer to special instructions/safety data sheet. This material and its container must be disposed of as hazardous waste.
You can still convert the following datas into molecular structure:
(1)SMILES: C(=C1/C/C=C(/C)CC1)(\C)C
(2)InChI: InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
(3)InChIKey: MOYAFQVGZZPNRA-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
(5)Std. InChIKey: MOYAFQVGZZPNRA-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 4390mg/kg (4390mg/kg) | Food and Cosmetics Toxicology. Vol. 14, Pg. 877, 1976. |