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| CAS No.: | 906-33-2 |
|---|---|
| Name: | Neochlorogenic acid |
| Molecular Structure: | |
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| Formula: | C16H18O9 |
| Molecular Weight: | 354.314 |
| Synonyms: | Cyclohexanecarboxylicacid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1R,3R,4S,5R)- (9CI);Cyclohexanecarboxylic acid,3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1R-[1a,3a(E),4a,5b]]-;Neochlorogenic acid(6CI,8CI);(E)-Neochlorogenic acid;5-(E)-Caffeoylquinic acid;5-Caffeoylquinicacid;5-O-Caffeoylquinic acid; |
| EINECS: | 212-997-1 |
| Density: | 1.65 g/cm3 |
| Melting Point: | 204-206 °C (decomp) |
| Boiling Point: | 665 °C at 760 mmHg |
| Flash Point: | 245.5 °C |
| Appearance: | white powder |
| PSA: | 164.75000 |
| LogP: | -0.64590 |
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Specification
The Neochlorogenic acid, with the CAS registry number 906-33-2, has the systematic name of 3-{[3-(3,4-dihydroxyphenyl)acryloyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid. Its EINECS registry number is 212-997-1, and the molecular formula of the chemical is C16H18O9.
The characteristics of this chemical are as followings: (1)ACD/LogP: -0.36; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 9; (8)#H bond donors: 6; (9)#Freely Rotating Bonds: 10; (10)Polar Surface Area: 98.75 Å2; (11)Index of Refraction: 1.69; (12)Molar Refractivity: 82.03 cm3; (13)Molar Volume: 214.5 cm3; (14)Polarizability: 32.52×10-24cm3; (15)Surface Tension: 101.9 dyne/cm; (16)Density: 1.65 g/cm3; (17)Flash Point: 245.5 °C; (18)Enthalpy of Vaporization: 102.73 kJ/mol; (19)Boiling Point: 665 °C at 760 mmHg; (20)Vapour Pressure: 1.38E-18 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C2(O)CC(O)C(O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C2
(2)InChI: InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)
(3)InChIKey: CWVRJTMFETXNAD-UHFFFAOYAQ