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Benzene,1,2-dimethoxy-4-propyl-

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Name

Benzene,1,2-dimethoxy-4-propyl-

EINECS N/A
CAS No. 5888-52-8 Density 0.965 g/cm3
PSA 18.46000 LogP 2.65630
Solubility N/A Melting Point N/A
Formula C11H16O2 Boiling Point 245.3 °C at 760 mmHg
Molecular Weight 180.247 Flash Point 85.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 5888-52-8 (1,2-DIMETHOXY-4-N-PROPYLBENZENE) Hazard Symbols N/A
Synonyms

4-Propylveratrole;1,2-Dimethoxy-4-propylbenzene;3,4-Dimethoxypropylbenzene;Veratrole, 4-propyl-;

Article Data 46

Benzene,1,2-dimethoxy-4-propyl- Specification

The Benzene,1,2-dimethoxy-4-propyl-, with the CAS registry number 5888-52-8, is also known as 4-Propylveratrole. This chemical's molecular formula is C11H16O2 and molecular weight is 180.24. What's more, its IUPAC name is 1,2-dimethoxy-4-propylbenzene. Its classification code is Drug / Therapeutic Agent.

Physical properties of Benzene,1,2-dimethoxy-4-propyl- are: (1)ACD/LogP: 3.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.48; (4)ACD/LogD (pH 7.4): 3.48; (5)ACD/BCF (pH 5.5): 259.05; (6)ACD/BCF (pH 7.4): 259.05; (7)ACD/KOC (pH 5.5): 1858.24; (8)ACD/KOC (pH 7.4): 1858.24; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 53.79 cm3; (15)Molar Volume: 186.7 cm3; (16)Polarizability: 21.32×10-24cm3; (17)Surface Tension: 29.9 dyne/cm; (18)Density: 0.965 g/cm3; (19)Flash Point: 85.9 °C; (20)Enthalpy of Vaporization: 46.28 kJ/mol; (21)Boiling Point: 245.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0453 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-allyl-1,2-dimethoxy-benzene at the ambient temperature. This reaction will need reagent H2 and solvent ethanol. This reaction will also need catalyst 5 percent Pd/C. The yield is about 99%.

Benzene,1,2-dimethoxy-4-propyl- can be prepared by 4-allyl-1,2-dimethoxy-benzene at the ambient temperature

Uses of Benzene,1,2-dimethoxy-4-propyl-: it can be used to produce 1,2-dimethoxy-4-trans-propenyl-benzene at the temperature of 20°C. It will need reagents 2,3-dichloro-5,6-dicyano-1,4-benzoquinone, silica gel and solvent dioxane. The yield is about 63%.

Benzene,1,2-dimethoxy-4-propyl- can be used to produce 1,2-dimethoxy-4-trans-propenyl-benzene at the temperature of 20°C

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccc(cc1OC)CCC)C
(2)Std. InChI: InChI=1S/C11H16O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h6-8H,4-5H2,1-3H3
(3)Std. InChIKey: YXLFQKUIZVSIEP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1250mg/kg (1250mg/kg)   Annales Pharmaceutiques Francaises. Vol. 18, Pg. 601, 1960.
Link to PubMed

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