Name: (Z)-ETHYL-4,5-O-ISOPROPYLIDENE-(R)-4,5-DIHYDROXY-2-PENTENOATE
SKU: 104321-63-3

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Basic Information

Molecular Structure:
CAS No.:	104321-63-3
Name:	(Z)-ETHYL-4,5-O-ISOPROPYLIDENE-(R)-4,5-DIHYDROXY-2-PENTENOATE
Article Data:	21

Formula:	C₁₀H₁₆O₄
Molecular Weight:	200.235
Synonyms:	2-Propenoicacid, 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-, ethyl ester, [R-(Z)]-;
Density:	1.103 g/cm³
Boiling Point:	240.984 °C at 760 mmHg
Flash Point:	97.222 °C
Safety:	23-24/25
PSA:	44.76000
LogP:	1.25720

Total:23 Page 1 of 1 1

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Specification

The 2-Propenoic acid,3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-, ethyl ester, (2Z)- is an organic compound with the formula C₁₀H₁₆O₄. The systematic name of this chemical is ethyl (2Z)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate. With the CAS registry number 104321-63-3, it is also named as (Z)-Ethyl-4,5-O-isopropylidene-(R)-4,5-dihydroxy-2-pentenoate. The product's category is Chiral. When using it, people should not breathe vapour and avoid contact with skin and eyes. In addition, this chemical should be stored st the temperature of 2-8°C.

The other characteristics of 2-Propenoic acid,3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-, ethyl ester, (2Z)- can be summarized as: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 10; (6)ACD/BCF (pH 7.4): 10; (7)ACD/KOC (pH 5.5): 183; (8)ACD/KOC (pH 7.4): 183; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 53.153 cm³; (15)Molar Volume: 181.599 cm³; (16)Polarizability: 21.072×10^-24 cm³; (17)Surface Tension: 37.523 dyne/cm; (18)Density: 1.103 g/cm³; (19)Flash Point: 97.222 °C; (20)Enthalpy of Vaporization: 47.792 kJ/mol; (21)Boiling Point: 240.984 °C at 760 mmHg; (22)Vapour Pressure: 0.037 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC)\C=C/[C@H]1OC(OC1)(C)C
2. InChI:InChI=1/C10H16O4/c1-4-12-9(11)6-5-8-7-13-10(2,3)14-8/h5-6,8H,4,7H2,1-3H3/b6-5-/t8-/m1/s1
3. InChIKey:GZVXALXOWVXZLH-RPSMYOMKBY
4. Std. InChI:InChI=1S/C10H16O4/c1-4-12-9(11)6-5-8-7-13-10(2,3)14-8/h5-6,8H,4,7H2,1-3H3/b6-5-/t8-/m1/s1
5. Std. InChIKey:GZVXALXOWVXZLH-RPSMYOMKSA-N