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| CAS No.: | 99-86-5 |
|---|---|
| Name: | alpha-Terpinene |
| Molecular Structure: | |
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| Formula: | C10H16 |
| Molecular Weight: | 136.237 |
| Synonyms: | p-Mentha-1,3-diene(8CI);1-Isopropyl-4-methyl-1,3-cyclohexadiene;1-Methyl-4-isopropyl-1,3-cyclohexadiene;4-Isopropyl-1-methyl-1,3-cyclohexadiene;Terpilene;a-Terpinen;1,3-Cyclohexadiene,1-methyl-4-(1-methylethyl)-; |
| EINECS: | 202-795-1 |
| Density: | 0.845 g/cm3 |
| Melting Point: | -59.03°C (estimate) |
| Boiling Point: | 174.149 °C at 760 mmHg |
| Flash Point: | 46.111 °C |
| Solubility: | miscible with ethanol, ethyl ether, hardly soluble in water |
| Appearance: | Colorless oily liquid with lemon odor |
| Hazard Symbols: |
 Xn, N
|
| Risk Codes: | 10-22-36/37/38-51/53 |
| Safety: | 26-36/37-61-62 |
| Transport Information: | UN 2319 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 3.30890 |
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Specification
The alpha-Terpinene, with the CAS registry number 99-86-5, is also known as 1-Methyl-4-isopropyl-1,3-cyclohexadiene. It belongs to the product categories of Tri-Terpenoids; Biochemistry; Monocyclic Monoterpenes; Terpenes. Its EINECS number is 202-795-1. This chemical's molecular formula is C10H16 and molecular weight is 136.23. What's more, its systematic name is 1-Isopropyl-4-methyl-1,3-cyclohexadiene. Its classification codes are: (1)Drug / Therapeutic Agent; (2)Reproductive Effect. It should be sealed and stored in a cool place. This chemical is mainly used to prepare artificial lemon and peppermint oil. It is generally used as intermediates of synthetic perfume. It is commonly considered a perfume and flavoring chemical and therefore used in the cosmetics and food industries, it's also used both in the pharmaceutical and electronics semi-conductor manufacturing industries.
Physical properties of alpha-Terpinene are: (1)ACD/LogP: 4.287; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.29; (4)ACD/LogD (pH 7.4): 4.29; (5)ACD/BCF (pH 5.5): 1067.69; (6)ACD/BCF (pH 7.4): 1067.69; (7)ACD/KOC (pH 5.5): 5121.06; (8)ACD/KOC (pH 7.4): 5121.06; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.476; (13)Molar Refractivity: 45.442 cm3; (14)Molar Volume: 161.128 cm3; (15)Polarizability: 18.015×10-24cm3; (16)Surface Tension: 26.82 dyne/cm; (17)Density: 0.845 g/cm3; (18)Flash Point: 46.111 °C; (19)Enthalpy of Vaporization: 39.364 kJ/mol; (20)Boiling Point: 174.149 °C at 760 mmHg; (21)Vapour Pressure: 1.64 mmHg at 25°C.
Preparation: this chemical can be prepared by p-mentha-1,4-diene at the temperature of 130 °C. This reaction will need reagent potassium tert-butylate and solvent dimethylsulfoxide with the reaction time of 3 hours. The yield is about 37%.
Uses of alpha-Terpinene: it can be used to produce 3,4-bis-ethylsulfanyl-1-isopropyl-4-methyl-cyclohexene at the temperature of 20 °C. It will need reagent ZnCl2 and CH2Cl2 with the reaction time of 1 hour. The yield is about 83%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is flammable and harmful if swallowed. If swallowed, it will not induce vomiting, and you need to seek medical advice immediately and show this container or label. This substance is toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing and gloves. You must avoid releasing it to the environment, and you need to refer to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: CC1=CC=C(CC1)C(C)C
(2)Std. InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
(3)Std. InChIKey: YHQGMYUVUMAZJR-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 1680mg/kg (1680mg/kg) | Food and Cosmetics Toxicology. Vol. 14, Pg. 873, 1976. |