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Terpinolene

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Name Terpinolene EINECS 209-578-0
CAS No. 586-62-9 Density 0.853 g/cm3
Solubility Melting Point
Formula C10H16 Boiling Point 182 °C at 760 mmHg
Molecular Weight 136.26 Flash Point 64.4 °C
Transport Information Appearance
Safety 60-61-24/25-22-23 Risk Codes 50/53
Molecular Structure Molecular Structure of 586-62-9 (Cyclohexene,1-methyl-4-(1-methylethylidene)-) Hazard Symbols DangerousN
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;

 

Consensus Reports

TERPINOLENE is reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

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.

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