CAS No.1241-87-8,1-Caffeoylquinic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1241-87-8
Name:	1-Caffeoylquinic acid

Formula:	C₁₆H₁₈O₉
Molecular Weight:	354.314
Synonyms:	Cinnamicacid, 3,4-dihydroxy-, (-)-1-carboxy-3,4,5-trihydroxycyclohexyl ester (8CI);Cyclohexanecarboxylic acid,1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4,5-trihydroxy-, (1a,3R,4a,5R)- (9CI);Cyclohexanecarboxylic acid,1,3,4,5-tetrahydroxy-, (-)-, 1-(3,4-dihydroxycinnamate) (8CI);1-Caffeoylquinicacid;1-O-Caffeoylquinic acid;
Density:	1.65 g/cm³
Boiling Point:	636.2 °C at 760 mmHg
Flash Point:	234.5 °C
PSA:	164.75000
LogP:	-0.64590

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Specification

The CAS register number of 1-Caffeoylquinic acid is 1241-87-8. It also can be called as 3,4-Dihydroxycinnamic acid (-)-1-carboxy-3,4,5-trihydroxycyclohexyl ester and the IUPAC name about this chemical is 1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid. The molecular formula about this chemical is C₁₆H₁₈O₉and molecular weight is 354.31.

Physical properties about 1-Caffeoylquinic acid are: (1)ACD/LogP: 0.06; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.54; (4)ACD/LogD (pH 7.4): -3.63; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 98.75Å²; (13)Index of Refraction: 1.69; (14)Molar Refractivity: 82.03 cm³; (15)Molar Volume: 214.5 cm³; (16)Polarizability: 32.52x10^-24cm³; (17)Surface Tension: 101.9 dyne/cm; (18)Enthalpy of Vaporization: 98.79 kJ/mol; (19)Boiling Point: 636.2 °C at 760 mmHg; (20)Vapour Pressure: 4.66E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C2(OC(=O)\C=C\c1ccc(O)c(O)c1)CC(O)C(O)C(O)C2
(2)InChI: InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+
(3)InChIKey: GWTUHAXUUFROTF-DUXPYHPUBG
(4)Std. InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+
(5)Std. InChIKey: GWTUHAXUUFROTF-DUXPYHPUSA-N