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CAS No.: | 470-67-7 |
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Name: | 1,4-Cineole |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C10H18O |
Molecular Weight: | 154.252 |
Synonyms: | 7-Oxabicyclo[2.2.1]heptane,1-isopropyl-4-methyl- (6CI);p-Menthane, 1,4-epoxy- (7CI,8CI);7-Oxabicyclo[2.2.1]heptane,1-methyl-4-(1-methylethyl)-;Isocineole;1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane;1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane; |
EINECS: | 207-428-9 |
Density: | 0.977 g/cm3 |
Melting Point: | -46 °C(lit.) |
Boiling Point: | 173.499 °C at 760 mmHg |
Flash Point: | 50.656 °C |
Solubility: | Insoluble in water, soluble in ethanol |
Appearance: | Colorless liquid |
Hazard Symbols: | R10:; |
Risk Codes: | 10 |
Safety: | 16 |
Transport Information: | UN 1993 3/PG 3 |
PSA: | 9.23000 |
LogP: | 2.74410 |
The 1,4-Cineole, with the CAS registry number 470-67-7, is also known as 1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane. It belongs to the product category of Miscellaneous Natural Products. Its EINECS number is 207-428-9. This chemical's molecular formula is C10H18O and molecular weight is 154.25. What's more, its systematic name is 1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane. It is flammable, so you should keep it away from sources of ignition - No smoking. This chemical should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from oxides. It is listed as allowed flavorant according to GB/T (14156-93).
Physical properties of 1,4-Cineole are: (1)ACD/LogP: 2.496; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.50; (4)ACD/LogD (pH 7.4): 2.50; (5)ACD/BCF (pH 5.5): 46.47; (6)ACD/BCF (pH 7.4): 46.47; (7)ACD/KOC (pH 5.5): 543.18; (8)ACD/KOC (pH 7.4): 543.18; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 45.703 cm3; (15)Molar Volume: 157.874 cm3; (16)Polarizability: 18.118×10-24cm3; (17)Surface Tension: 34.40 dyne/cm; (18)Density: 0.977 g/cm3; (19)Flash Point: 50.656 °C; (20)Enthalpy of Vaporization: 39.302 kJ/mol; (21)Boiling Point: 173.499 °C at 760 mmHg; (22)Vapour Pressure: 1.69 mmHg at 25°C.
Uses of 1,4-Cineole: it can be used to produce p-menth-1-en-4-ol at the temperature of 60 °C. It will need reagents BuLi, t-BuOK and solvent hexane with the reaction time of 40 hours. The yield is about 50%.
You can still convert the following datas into molecular structure:
(1)SMILES: O1C2(CCC1(C(C)C)CC2)C
(2)Std. InChI: InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
(3)Std. InChIKey: RFFOTVCVTJUTAD-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 26, Pg. 291, 1988. | |
rat | LD50 | oral | 3100mg/kg (3100mg/kg) | Food and Chemical Toxicology. Vol. 26, Pg. 291, 1988. |