| Identification | |
| Name: | Cyclohexanecarboxylicacid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-,(1a,3R,4a,5R)- |
| 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; |
| CAS: | 1241-87-8 |
| Molecular Formula: | C16H18O9 |
| Molecular Weight: | 354.3087 |
| 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+ |
| Molecular Structure: |  |
| Properties | |
| Density: | 1.65 |
| Refractive index: | 1.69 |
| 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 C16H18O9 and 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: |
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