1. Introduction of Padimate

The IUPAC name of Benzoic acid,4-(dimethylamino)-, 3-methylbutyl ester is 3-methylbutyl 4-(dimethylamino)benzoate. With the CAS registry number 21245-01-2, it is also named as 4-(Dimethylamino)benzoic acid 3-methylbutyl ester; Spectraban; Padimato [INN-Spanish]; Padimatum [INN-Latin]; UNII-956679A27P; 4-(Diméthylamino)benzoate de 3-méthylbutyle.

The Benzoic acid,4-(dimethylamino)-, 3-methylbutyl ester is pale yellow to colorless liquid which is mainly used for UV absorption in cosmetics. It is also used as intermediates of paints and dyes. The project has simple process, easy operation, low investment, no pollution, high yield and easy to get raw materials. 

2.Properties of Padimate

(1)ACD/LogP: 4.56 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 4.55 ; (4)ACD/LogD (pH 7.4): 4.55 ; (5)ACD/BCF (pH 5.5): 1702.44 ; (6)ACD/BCF (pH 7.4): 1703.86 ; (7)ACD/KOC (pH 5.5): 7149.81 ; (8)ACD/KOC (pH 7.4): 7155.76 ; (9)#H bond acceptors: 3 ; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 6 ; (12)Index of Refraction: 1.523 ; (13)Molar Refractivity: 70.82 cm3 ; (14)Molar Volume: 231.7 cm3 ; (15)Polarizability: 28.07×10-24 cm3 ; (16)Surface Tension: 36.7 dyne/cm ; (17)Enthalpy of Vaporization: 58.12 kJ/mol ; (18)Vapour Pressure: 0.000102 mmHg at 25°C ; (19)Rotatable Bond Count: 6 ; (20)Exact Mass: 235.157229 ; (21)MonoIsotopic Mass: 235.157229 ; (22)Topological Polar Surface Area: 29.5 ; (23)Heavy Atom Count: 17.

3.Structure descriptors of Padimate

SMILES: O=C(OCCC(C)C)c1ccc(N(C)C)cc1;

InChI: InChI=1/C14H21NO2/c1-11(2)9-10-17-14(16)12-5-7-13(8-6-12)15(3)4/h5-8,11H,9-10H2,1-4H3;

InChIKey: OFSAUHSCHWRZKM-UHFFFAOYAM.

4.Safety information of Padimate

This product is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing. In Europe this chemical was withdrawn in 1989 for unstated reasons. In the US it was never approved for use in sunscreens.