4-Propoxylmandelic acid CAS NO.79694-16-9

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1. Introduction of 4-Propoxylmandelic acid

The 4-Propoxylmandelic acid, with its CAS NO 79694-16-9, is a kind of white crystal. It has synonyms of 4-Propoxymandelicacid;P-propoxy mandelic acid;2-hydroxy-2-(4-propoxyphenyl)acetic acid and Hydroxy(4-propoxyphenyl)acetic acid. 4-Propoxylmandelic acid should be stored in shady and cool warehouse.

2. Properties of 4-Propoxylmandelic acid

(1) ACD/LogP: 1.9   (2) ACD/LogD (pH 5.5): -0.56   (3) ACD/LogD (pH 7.4): -1.76
(4) ACD/BCF (pH 5.5): 1.00   (5) ACD/BCF (pH 7.4): 1.00
(6) ACD/KOC (pH 5.5): 1.00   (7) ACD/KOC (pH 7.4): 1.00
(8) #H bond acceptors: 4   (9) #H bond donors: 2
(10) #Freely Rotating Bonds: 6   (11) Polar Surface Area: 66.76  2
(12) Index of Refraction: 1.55   (13) Molar Refractivity: 54.849 cm3
(14) Molar Volume: 172.146 cm3  (15) Polarizability: 21.744 10-24cm3
(16) Surface Tension: 49.7970008850098 dyne/cm   (17) Density: 1.221 g/cm3
(18) Flash Point: 151.727 °C   (19) Enthalpy of Vaporization: 67.09 kJ/mol
(20) Boiling Point: 387.051 °C at 760 mmHg

3. Structure descriptors of 4-Propoxylmandelic acid

IUPAC Name: 2-hydroxy-2-(4-propoxyphenyl)acetic acid

InChI: InChI=1S/C11H14O4/c1-2-7-15-9-5-3-8(4-6-9)10(12)11(13)14/h3-6,10,12H,2,
7H2,1H3,(H,13,14)

InChIKey: UBHMYNPCDNGWBM-UHFFFAOYSA-N

Canonical SMILES : CCCOC1=CC=C(C=C1)C(C(=O)O)O