CAS No.5026-65-3,Hexadecyl 3,4,5-trihydroxybenzoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5026-65-3
Name:	Hexadecyl 3,4,5-trihydroxybenzoate
Article Data:	5

Formula:	C₂₃H₃₈O₅
Molecular Weight:	394.552
Synonyms:	Gallicacid, hexadecyl ester (6CI,7CI,8CI);1-Hexadecanol, gallate (8CI);Cetylgallate;Gallic acid, cetyl ester;Hexadecyl gallate;Nipagallin CE;Palmitylgallate;Progallin CE;
EINECS:	225-715-7
Density:	1.065 g/cm³
Melting Point:	100 °C
Boiling Point:	562.6 °C at 760 mmHg
Flash Point:	185.1 °C
Hazard Symbols:	Xi,C,F
Risk Codes:	R11; R34
PSA:	86.99000
LogP:	6.44150

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Specification

The CAS register number of Hexadecyl 3,4,5-trihydroxybenzoate is 5026-65-3. It also can be called as 3,4,5-Trihydroxybenzoic acid hexadecyl ester and the IUPAC name about this chemical is hexadecyl 3,4,5-trihydroxybenzoate. It belongs to the Aromatic Esters.

Physical properties about Hexadecyl 3,4,5-trihydroxybenzoate are: (1)ACD/LogP: 9.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.5; (4)ACD/LogD (pH 7.4): 9.37; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 3521782; (8)ACD/KOC (pH 7.4): 2557518.5; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 53.99Å²; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 113.16 cm³; (15)Molar Volume: 370.2 cm³; (16)Polarizability: 44.86x10^-24cm³; (17)Surface Tension: 44 dyne/cm; (18)Enthalpy of Vaporization: 87.72 kJ/mol; (19)Boiling Point: 562.6 °C at 760 mmHg; (20)Vapour Pressure: 2.92E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCCCCCCCCCC)c1cc(O)c(O)c(O)c1
(2)InChI: InChI=1/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3
(3)InChIKey: TYCUSKFOGZNIBO-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3
(5)Std. InChIKey: TYCUSKFOGZNIBO-UHFFFAOYSA-N