Terpinolene supplier | CasNO.586-62-9

Name
Terpinolene
EINECS 209-578-0
CAS No. 586-62-9
Article Data167
CAS DataBase
Density 0.853 g/cm³
Solubility 6.812mg/L(25 oC)
Melting Point <25 °C
Formula C₁₀H₁₆
Boiling Point 182 °C at 760 mmHg
Molecular Weight 136.237
Flash Point 64.4 °C
Transport Information
Appearance Water-white to pale amber liq. Sweet, pine odor.
Safety 60-61-24/25-22-23
Risk Codes 50/53
Molecular Structure
Hazard Symbols N
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;
PSA 0.00000
LogP 3.45300

Synthetic route

: 4584-23-0
2,2,6-trimethyl-1-oxa-spira[2.5]oct-ene

: 586-62-9
Terpinolene

Conditions

Conditions	Yield
With lithium; biphenyl In 1,2-dimethoxyethane for 5.5h;	75%

: 6784-10-7
terpinolene oxide

: 586-62-9
Terpinolene

Conditions

Conditions	Yield
With lithium In tetrahydrofuran for 98h; Heating;	75%

terpinolene sulphide: terpinolene sulphide

: 586-62-9
Terpinolene

Conditions

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

Conditions	Yield
With hydrogen In toluene at 80℃; under 30402 Torr; for 24h; Catalytic behavior; Autoclave;	A 32% B 68%

...Expand

: 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

Conditions	Yield
In C6D6 at 60℃; for 24h; Inert atmosphere; NMR tube (teflon insert);	A 6% B 10% C 59% D 10%

...Expand

: 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

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%

...Expand

: 4584-23-0
2,2,6-trimethyl-1-oxa-spira[2.5]oct-ene

A: 586-62-9
Terpinolene

B: 1197-01-9
p-cymene-8-ol

C: 562-74-3
TERPINEN-4-OL

D: 98-55-5
terpineol

Conditions

Conditions	Yield
With sodium In tetrahydrofuran at 65℃; for 12h;	A 4% B 16% C 48% D 26%

...Expand

Terpinolene Consensus Reports

TERPINOLENE is reported in EPA TSCA Inventory.

Terpinolene Standards and Recommendations

DOT Classification: 3; Label: Flammable Liquid

Terpinolene 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%.

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%.

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.

Product Name

Terpinolene

Synthetic route

Terpinolene Consensus Reports

Terpinolene Standards and Recommendations

Terpinolene Specification

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