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2-Isopropyl-6-propylphenol
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Name

2-Isopropyl-6-propylphenol

 EINECS N/A
CAS No. 74663-48-2 Density 0.952 g/cm3
PSA 20.23000 LogP 3.46810
Solubility N/A Melting Point N/A
Formula C12H18O Boiling Point 254.537 °C at 760 mmHg
Molecular Weight 178.274 Flash Point 115.315 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 74663-48-2 (2-Isopropyl-6-propylphenol (Propofol Impurity O)) Hazard Symbols N/A
Synonyms

2-(Propan-2-yl)-6-propylphenol;

Article Data 5

2-Isopropyl-6-propylphenol Synthetic route

Conditions
ConditionsYield
With hydrogen In ethanol at 25℃; under 760 Torr;95%
With hydrogen; palladium on activated charcoal In ethanol at 25℃; under 760 Torr; for 0.25h; Yield given;
With palladium on activated charcoal; hydrogen In methanol at 20℃; for 12h;6 g

74663-48-2

2-(1-methylethyl)-6-propylphenol

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 1 N aq. NaOH, benzyltri-n-butylammonium bromide / CH2Cl2 / 2 h / Ambient temperature
2: 1.5 h / 250 °C
3: H2 / 10percent Pd/C / ethanol / 0.25 h / 25 °C / 760 Torr
View Scheme
Multi-step reaction with 5 steps
1.1: sodium hydroxide / N,N-dimethyl-formamide / 0.25 h / 20 °C
1.2: 1.17 h / 20 °C
2.1: n-butyllithium / tetrahydrofuran / 0.5 h / 0 - 20 °C / Inert atmosphere
2.2: 0 - 20 °C / Inert atmosphere
3.1: sodium carbonate / tetrahydrofuran / 0.25 h / Inert atmosphere
3.2: 16 h / 50 °C / Inert atmosphere
4.1: toluene-4-sulfonic acid / methanol / 7 h / 20 °C / Inert atmosphere
5.1: palladium 10% on activated carbon; hydrogen / methanol / 16 h
View Scheme
Multi-step reaction with 3 steps
1: potassium carbonate / acetonitrile / 8 h / 80 °C
2: N,N-diethylaniline / 1.33 h / 220 °C / Inert atmosphere
3: palladium on activated charcoal; hydrogen / methanol / 12 h / 20 °C
View Scheme

2-Isopropyl-6-propylphenol Specification

The 2-Isopropyl-6-propylphenol, with the CAS registry number 74663-48-2, is also known as 2-(Propan-2-yl)-6-propylphenol. It belongs to the product categories of Chemical Impurities; Impurities; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C12H18O and molecular weight is 178.27. What's more, its systematic name is 2-Isopropyl-6-propylphenol. Its classification code is Drug / Therapeutic Agent.

Physical properties of 2-Isopropyl-6-propylphenol are: (1)ACD/LogP: 4.381; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.38; (4)ACD/LogD (pH 7.4): 4.38; (5)ACD/BCF (pH 5.5): 1257.30; (6)ACD/BCF (pH 7.4): 1256.99; (7)ACD/KOC (pH 5.5): 5756.73; (8)ACD/KOC (pH 7.4): 5755.31; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 56.502 cm3; (15)Molar Volume: 187.26 cm3; (16)Polarizability: 22.399×10-24cm3; (17)Surface Tension: 34.5 dyne/cm; (18)Density: 0.952 g/cm3; (19)Flash Point: 115.315 °C; (20)Enthalpy of Vaporization: 51.185 kJ/mol; (21)Boiling Point: 254.537 °C at 760 mmHg; (22)Vapour Pressure: 0.01 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1c(cccc1C(C)C)CCC
(2)Std. InChI: InChI=1S/C12H18O/c1-4-6-10-7-5-8-11(9(2)3)12(10)13/h5,7-9,13H,4,6H2,1-3H3
(3)Std. InChIKey: JNTNBZKUWHRIGW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 80mg/kg (80mg/kg) BEHAVIORAL: SLEEP Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980.

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