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40654-49-7

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Basic Information
CAS No.: 40654-49-7
Name: METHYL 4-N-DODECYLOXYBENZOATE
Article Data: 45
Molecular Structure:
Molecular Structure of 40654-49-7 (METHYL 4-N-DODECYLOXYBENZOATE)
Formula: C20H32O3
Molecular Weight: 320.472
Synonyms: Methyl 4-(dodecan-1-yloxy)benzoate;Methyl 4-dodecyloxybenzoate;Methyl p-(n-dodecan-1-yloxy)benzoate;Methyl p-(dodecyloxy)benzoate;4-(Dodecyloxy)benzoic acid methyl ester;
Density: 0.962 g/cm3
Boiling Point: 420 °C at 760 mmHg
Flash Point: 178.6 °C
PSA: 35.53000
LogP: 5.77290
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Specification

The Benzoic acid,4-(dodecyloxy)-, methyl ester, with the CAS registry number 40654-49-7, is also known as Methyl p-(dodecyloxy)benzoate. This chemical's molecular formula is C20H32O3 and molecular weight is 320.47. What's more, its systematic name is Methyl 4-(dodecyloxy)benzoate and it belongs to the product categories of Acids & Esters; Anisoles, Alkyloxy Compounds & Phenylacetates.

Physical properties of Benzoic acid,4-(dodecyloxy)-, methyl ester are: (1)ACD/LogP: 8.12; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.11; (4)ACD/LogD (pH 7.4): 8.11; (5)ACD/BCF (pH 5.5): 865537.5; (6)ACD/BCF (pH 7.4): 865537.5; (7)ACD/KOC (pH 5.5): 618697.88; (8)ACD/KOC (pH 7.4): 618697.88; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 95.66 cm3; (15)Molar Volume: 332.9 cm3; (16)Polarizability: 37.92×10-24 cm3; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 0.962 g/cm3; (19)Flash Point: 178.6 °C; (20)Enthalpy of Vaporization: 67.38 kJ/mol; (21)Boiling Point: 420 °C at 760 mmHg; (22)Vapour Pressure: 2.91E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-bromo-dodecane and 4-hydroxy-benzoic acid methyl ester by heating. This reaction will need reagent K2CO3 and solvent acetone.

Benzoic acid,4-(dodecyloxy)-, methyl ester can be prepared by 1-bromo-dodecane and 4-hydroxy-benzoic acid methyl ester by heating

Uses of Benzoic acid,4-(dodecyloxy)-, methyl ester: it can be used to produce 4-dodecyloxybenzyl alcohol at the ambient temperature. It will need reagent LiAlH4 and solvent tetrahydrofuran with the reaction time of 2 hours. The yield is about 96.3%.

Benzoic acid,4-(dodecyloxy)-, methyl ester can be used to produce 4-dodecyloxybenzyl alcohol at the ambient temperature

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(OCCCCCCCCCCCC)cc1
(2)InChI: InChI=1/C20H32O3/c1-3-4-5-6-7-8-9-10-11-12-17-23-19-15-13-18(14-16-19)20(21)22-2/h13-16H,3-12,17H2,1-2H3
(3)InChIKey: KIOSHBXNKOBBCM-UHFFFAOYSA-N