-
Name
Cryptochlorogenic acid
- EINECS
- CAS No. 905-99-7
- Article Data5
- CAS DataBase
- Density 1.65 g/cm3
- Solubility
- Melting Point
- Formula C16H18O9
- Boiling Point 344.3 °C at 760 mmHg
- Molecular Weight 354.314
- Flash Point 256.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Cinnamicacid, 3,4-dihydroxy-, 4-carboxy-2,4,6-trihydroxycyclohexyl ester (8CI);Cyclohexanecarboxylic acid,4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, [1R-(1a,3a,4a,5b)]-;4-Caffeoylquinic acid;4-O-Caffeoylquinic acid;Quinic acid 4-O-caffeate;(3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxy-cyclohexanecarboxylic acid;(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid;
- PSA 164.75000
- LogP -0.64590
Cryptochlorogenic acid Specification
The Cryptochlorogenic acid, with the CAS registry number 905-99-7, has the systematic name and IUPAC name of (3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxy-cyclohexanecarboxylic acid. And the molecular formula of the chemical is C16H18O9.
The characteristics of Cryptochlorogenic acid are as followings: (1)# of Rule of 5 Violations: 1 ; (2)#H bond acceptors: 9; (3)#H bond donors: 6; (4)#Freely Rotating Bonds: 10; (5)Polar Surface Area: 164.75 Å2; (6)Index of Refraction: 1.69; (7)Molar Refractivity: 82.03 cm3; (8)Molar Volume: 214.5 cm3; (9)Polarizability: 32.52×10-24cm3; (10)Surface Tension: 101.9 dyne/cm; (11)Density: 1.65 g/cm3; (12)Flash Point: 256.8 °C; (13)Enthalpy of Vaporization: 106.89 kJ/mol; (14)Boiling Point: 694.9 °C at 760 mmHg; (15)Vapour Pressure: 2.87E-20 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(c(cc1C=CC(=O)OC2C(CC(CC2O)(C(=O)O)O)O)O)O
(2)InChI: InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
(3)InChIKey: GYFFKZTYYAFCTR-JUHZACGLBR
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