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302776-68-7

Basic Information
CAS No.: 302776-68-7
Name: Benzoic acid,2-[4-(diethylamino)-2-hydroxybenzoyl]-, hexyl ester
Article Data: 38
Cas Database
Molecular Structure:
Molecular Structure of 302776-68-7 (Benzoic acid,2-[4-(diethylamino)-2-hydroxybenzoyl]-, hexyl ester)
Formula: C24H31NO4
Molecular Weight: 397.514
Synonyms: Hexyl2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate;Uvinul A Plus;n-Hexyl2-(4-Diethylamino-2-hydroxybenzoyl)benzoate;hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate;benzoic acid, 2-[4-(diethylamino)-2-hydroxybenzoyl]-, hexyl ester;Hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate;
EINECS: 443-860-6
Density: 1.112 g/cm3
Melting Point: N/A
Boiling Point: 524.789 °C at 760 mmHg
Flash Point: 271.183 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: 53
Safety: 61
Transport Information: N/A
PSA: 66.84000
LogP: 5.20650
Synthetic route
24539-57-9

mono-n-hexyl phthalate

91-68-9

3-diethylaminophenol

302776-68-7

n-hexyl 2-(4-diethylamino-2-hydroxybenzoyl)benzoate

Conditions
ConditionsYield
With zinc(II) chloride; trichlorophosphate In dimethyl sulfoxide at 20 - 50℃; for 5h; Solvent; Temperature;95%
544-10-5

1-Chlorohexane

5809-23-4

2'-Carboxy-4-diethylamino-2-hydroxybenzophenon

302776-68-7

n-hexyl 2-(4-diethylamino-2-hydroxybenzoyl)benzoate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 100 - 110℃; for 4h; Large scale;86%
6257-44-9

dihexyl sulfite

5809-23-4

2'-Carboxy-4-diethylamino-2-hydroxybenzophenon

302776-68-7

n-hexyl 2-(4-diethylamino-2-hydroxybenzoyl)benzoate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 100 - 110℃; for 4h; Large scale;80%
7722-57-8

dihexyl sulfate

5809-23-4

2'-Carboxy-4-diethylamino-2-hydroxybenzophenon

302776-68-7

n-hexyl 2-(4-diethylamino-2-hydroxybenzoyl)benzoate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 100 - 110℃; for 4h; Large scale;78%
111-25-1

1-bromo-hexane

5809-23-4

2'-Carboxy-4-diethylamino-2-hydroxybenzophenon

302776-68-7

n-hexyl 2-(4-diethylamino-2-hydroxybenzoyl)benzoate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 100 - 110℃; for 4h; Large scale;65%
16156-50-6

n-hexyl methanesulfonate

5809-23-4

2'-Carboxy-4-diethylamino-2-hydroxybenzophenon

302776-68-7

n-hexyl 2-(4-diethylamino-2-hydroxybenzoyl)benzoate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 100 - 110℃; for 4h; Large scale;52.4%
3839-35-8

4-methylbenzenesulfonic acid n-hexylester

5809-23-4

2'-Carboxy-4-diethylamino-2-hydroxybenzophenon

302776-68-7

n-hexyl 2-(4-diethylamino-2-hydroxybenzoyl)benzoate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 100 - 110℃; for 4h; Large scale;47.6%
91-68-9

3-diethylaminophenol

302776-68-7

n-hexyl 2-(4-diethylamino-2-hydroxybenzoyl)benzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: toluene / 2 h / 110 - 115 °C / Large scale
2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 - 110 °C / Large scale
View Scheme
Multi-step reaction with 2 steps
1: toluene / 2 h / 110 - 115 °C / Large scale
2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 - 110 °C / Large scale
View Scheme
Multi-step reaction with 2 steps
1: toluene / 2 h / 110 - 115 °C / Large scale
2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 - 110 °C / Large scale
View Scheme
85-44-9

phthalic anhydride

302776-68-7

n-hexyl 2-(4-diethylamino-2-hydroxybenzoyl)benzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: toluene / 2 h / 110 - 115 °C / Large scale
2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 - 110 °C / Large scale
View Scheme
Multi-step reaction with 2 steps
1: toluene / 2 h / 110 - 115 °C / Large scale
2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 - 110 °C / Large scale
View Scheme
Multi-step reaction with 2 steps
1: toluene / 2 h / 110 - 115 °C / Large scale
2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 - 110 °C / Large scale
View Scheme
111-27-3

hexan-1-ol

302776-68-7

n-hexyl 2-(4-diethylamino-2-hydroxybenzoyl)benzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: triethylamine / dichloromethane / 3 h / 10 °C / Large scale
2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 - 110 °C / Large scale
View Scheme
Multi-step reaction with 2 steps
1: triethylamine / dichloromethane / 6 h / 10 °C / Large scale
2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 - 110 °C / Large scale
View Scheme
Multi-step reaction with 2 steps
1: thionyl chloride / N,N-dimethyl-formamide / 5 h / 30 - 90 °C / Large scale
2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 - 110 °C / Large scale
View Scheme
Multi-step reaction with 2 steps
1: thionyl chloride / N,N-dimethyl-formamide / 8 h / 30 - 40 °C / Large scale
2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 - 110 °C / Large scale
View Scheme
Multi-step reaction with 2 steps
1: phosphorus tribromide / tetrahydrofuran / 3 h / 10 °C / Large scale
2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 - 110 °C / Large scale
View Scheme
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Specification

The Benzoic acid,2-[4-(diethylamino)-2-hydroxybenzoyl]-, hexyl ester, with the CAS registry number 302776-68-7, has the systematic name of hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate. And the molecular formula of this chemical is C24H31NO4.

The physical properties of Benzoic acid,2-[4-(diethylamino)-2-hydroxybenzoyl]-, hexyl ester are as followings: (1)ACD/LogP: 6.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 107803; (6)ACD/BCF (pH 7.4): 61727; (7)ACD/KOC (pH 5.5): 138846; (8)ACD/KOC (pH 7.4): 79502; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 66.84 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 116.444 cm3; (15)Molar Volume: 357.409 cm3; (16)Polarizability: 46.162×10-24cm3; (17)Surface Tension: 45.31 dyne/cm; (18)Density: 1.112 g/cm3; (19)Flash Point: 271.183 °C; (20)Enthalpy of Vaporization: 82.883 kJ/mol; (21)Boiling Point: 524.789 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(cc1O)N(CC)CC)c2ccccc2C(=O)OCCCCCC
(2)InChI: InChI=1/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3
(3)InChIKey: FDATWRLUYRHCJE-UHFFFAOYAR