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CAS No.: | 1300-94-3 |
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Name: | 5-METHYL-2-N-PENTYLPHENOL |
Molecular Structure: | |
Formula: | C12H18O |
Molecular Weight: | 178.274 |
Synonyms: | Amylmetacresol;6-n-Amyl-m-cresol;m-Cresol,6-pentyl- (6CI,8CI); |
EINECS: | 215-094-0 |
Density: | 0.955g/cm3 |
Melting Point: | 24°C |
Boiling Point: | 273.2 °C at 760 mmHg |
Flash Point: | 125.3 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 20.23000 |
LogP: | 3.43330 |
5-methyl-2-pentylphenol
Conditions | Yield |
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With hydrogenchloride; amalgamated zinc |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: 2 h / 35 - 80 °C 1.2: 7 h / 110 °C 2.1: hydrogen; citric acid / 5%-palladium/activated carbon / isopropyl alcohol / 16 h / 12.5 °C / 525.05 Torr View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: 1.5 h / 35 - 80 °C 1.2: 7 h / 110 °C 2.1: hydrogen; citric acid / 5%-palladium/activated carbon / isopropyl alcohol / 16 h / 12.5 °C / 525.05 Torr View Scheme |
1-(2-hydroxy-4-methyl-phenyl)-pentan-1-one
5-methyl-2-pentylphenol
Conditions | Yield |
---|---|
With hydrogen; citric acid; 5%-palladium/activated carbon In isopropyl alcohol at 12.5℃; under 525.053 Torr; for 16h; Product distribution / selectivity; |
Conditions | Yield |
---|---|
With toluene; trichlorophosphate |
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The Phenol,5-methyl-2-pentyl-, with CAS registry number 1300-94-3, has the systematic name of 5-methyl-2-pentylphenol. Besides this, it is also called 5-Methyl-2-N-pentylphenol. And the chemical formula of this chemical is C12H18O. What's more, its EINECS is 215-094-0.
Physical properties of Phenol,5-methyl-2-pentyl-: (1)ACD/LogP: 4.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.53; (4)ACD/LogD (pH 7.4): 4.53; (5)ACD/BCF (pH 5.5): 1625.2; (6)ACD/BCF (pH 7.4): 1624.06; (7)ACD/KOC (pH 5.5): 6917.73; (8)ACD/KOC (pH 7.4): 6912.86; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 56.4 cm3; (15)Molar Volume: 186.4 cm3; (16)Polarizability: 22.36×10-24cm3; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 0.955 g/cm3; (19)Flash Point: 125.3 °C; (20)Enthalpy of Vaporization: 53.21 kJ/mol; (21)Boiling Point: 273.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00348 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Oc1cc(ccc1CCCCC)C
(2)InChI: InChI=1/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3
(3)InChIKey: CKGWFZQGEQJZIL-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3
(5)Std. InChIKey: CKGWFZQGEQJZIL-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | 1500mg/kg (1500mg/kg) | Proceedings of the Society for Experimental Biology and Medicine. Vol. 32, Pg. 592, 1935. |