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CAS No.: | 6090-15-9 |
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Name: | 2,6-DIMETHYL-5-HEPTEN-2-OL |
Article Data: | 24 |
Molecular Structure: | |
Formula: | C9H18O |
Molecular Weight: | 142.241 |
Synonyms: | 2,6-Dimethyl-5-hepten-2-ol;2,6-Dimethyl-6-hydroxy-2-heptene; |
EINECS: | 228-029-6 |
Density: | 0.846 g/cm3 |
Boiling Point: | 203.2 °C at 760 mmHg |
Flash Point: | 90.1 °C |
PSA: | 20.23000 |
LogP: | 2.50370 |
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The 5-Hepten-2-ol, 2, 6-dimethyl-, with the CAS registry number 6090-15-9, is also known as 2, 6-Dimethyl-5-hepten-2-ol. Its EINECS registry number is 228-029-6. This chemical's molecular formula is C9H18O and molecular weight is 142.24. What's more, its IUPAC name is 2, 6-Dimethylhept-5-en-2-ol.
Physical properties about 5-Hepten-2-ol, 2, 6-dimethyl- are: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.79; (4)ACD/LogD (pH 7.4): 2.79; (5)ACD/BCF (pH 5.5): 77.66; (6)ACD/BCF (pH 7.4): 77.66; (7)ACD/KOC (pH 5.5): 784.57; (8)ACD/KOC (pH 7.4): 784.57; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 45.14 cm3; (15)Molar Volume: 168 cm3; (16)Polarizability: 17.89×10-24 cm3; (17)Surface Tension: 27.6 dyne/cm; (18)Density: 0.846 g/cm3; (19)Flash Point: 90.1 °C; (20)Enthalpy of Vaporization: 51.12 kJ/mol; (21)Boiling Point: 203.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0683 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(C)(C)CC/C=C(/C)C
(2) InChI: InChI=1/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3
(3) InChIKey: URIIVOSFQJXLPT-UHFFFAOYAN
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 Cosmetics Toxicology. Vol. 13, Pg. 795, 1975. | |
rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 795, 1975. |