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2-Propenoic acid,3-(4-hydroxy-3-methoxyphenyl)-, 1-methylethyl ester (59831-94-6)

Identification
Name:2-Propenoic acid,3-(4-hydroxy-3-methoxyphenyl)-, 1-methylethyl ester
Synonyms:Cinnamicacid, 4-hydroxy-3-methoxy-, isopropyl ester (7CI);Isopropyl ferulate;4-Hydroxy-3-methoxycinnamic acid isopropyl ester;
CAS:59831-94-6
Molecular Formula: C13H16O4
Molecular Weight: 236.2637
InChI: InChI=1/C13H16O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h4-9,14H,1-3H3/b7-5+
Molecular Structure: (C13H16O4) Cinnamicacid, 4-hydroxy-3-methoxy-, isopropyl ester (7CI);Isopropyl ferulate;4-Hydroxy-3-methoxycinn...
Properties
Flash Point: 131.9°C
Boiling Point: 358.2°Cat760mmHg
Density:1.145g/cm3
Refractive index:1.556
Specification:

The IUPAC name of Isopropyl ferulate is propan-2-yl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate. With the CAS registry number 59831-94-6, it is also named as 4-Hydroxy-3-methoxycinnamic acid isopropyl ester. The product's classification code is Drug / Therapeutic Agent. In addition, its molecular formula is C13H16O4 and its molecular weight is 236.26. 

The other characteristics of Isopropyl ferulate can be summarized as: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 2.28; (5)ACD/BCF (pH 5.5): 32.04; (6)ACD/BCF (pH 7.4): 31.91; (7)ACD/KOC (pH 5.5): 416.25; (8)ACD/KOC (pH 7.4): 414.56; (9)H bond acceptors: 4; (10)H bond donors: 1; (11)Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 66.33 cm3; (15)Molar Volume: 206.2 cm3; (16)Polarizability: 26.29×10-24cm3; (17)Surface Tension: 41.4 dyne/cm; (18)Density: 1.145 g/cm3; (19)Flash Point: 131.9 °C; (20)Enthalpy of Vaporization: 62.75 kJ/mol; (21)Boiling Point: 358.2 °C at 760 mmHg; (22)Vapour Pressure: 1.25E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OC(C)C)\C=C\c1cc(OC)c(O)cc1
(2)InChI:InChI=1/C13H16O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h4-9,14H,1-3H3/b7-5+
(3)InChIKey:KBTWMQRNUHIETA-FNORWQNLBR
(4)Std. InChI:InChI=1S/C13H16O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h4-9,14H,1-3H3/b7-5+
(5)Std. InChIKey:KBTWMQRNUHIETA-FNORWQNLSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1059mg/kg (1059mg/kg)   Indian Journal of Experimental Biology. Vol. 25, Pg. 187, 1987.

Flash Point: 131.9°C
Safety Data
 

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