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Butyl (R)-( )-2-(4-Hydroxyphenoxy)-propanoate

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Name

Butyl (R)-( )-2-(4-Hydroxyphenoxy)-propanoate

EINECS N/A
CAS No. 87129-32-6 Density 1.109 g/cm3
PSA 55.76000 LogP 2.50280
Solubility N/A Melting Point N/A
Formula C13H18O4 Boiling Point 355.696 °C at 760 mmHg
Molecular Weight 238.284 Flash Point 129.584 °C
Transport Information N/A Appearance Light brown liquid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 87129-32-6 (Butyl (R)-(+)-2-(4-hydroxyphenoxy)propionate) Hazard Symbols N/A
Synonyms

Butyl (2R)-2-(4-hydroxyphenoxy)propanoate;

Article Data 7

Butyl (R)-( )-2-(4-Hydroxyphenoxy)-propanoate Specification

With the CAS registry number 87129-32-6, the systematic name of Butyl (R)-(+)-2-(4-Hydroxyphenoxy)-propanoate is butyl (2R)-2-(4-hydroxyphenoxy)propanoate. The product is light brown liquid. Besides, it is used as pesticide intermediate for manufacture of optical phenoxyproponic acid herbicides such as Fluazifop-P-butyl and Cyhalofop-butyl. In addition, its molecular formula is C13H18O4 and molecular weight is 238.2796.

The other characteristics of Butyl (R)-(+)-2-(4-Hydroxyphenoxy)-propanoate can be summarized as: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.906; (4)ACD/LogD (pH 7.4): 2.905; (5)ACD/BCF (pH 5.5): 95.239; (6)ACD/BCF (pH 7.4): 95.039; (7)ACD/KOC (pH 5.5): 907.911; (8)ACD/KOC (pH 7.4): 906.009; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 55.76 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 64.344 cm3; (15)Molar Volume: 214.765 cm3; (16)Polarizability: 25.508×10-24cm3; (17)Surface Tension: 39.904 dyne/cm; (18)Density: 1.109 g/cm3; (19)Flash Point: 129.584 °C; (20)Enthalpy of Vaporization: 62.457 kJ/mol; (21)Boiling Point: 355.696 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CCCCOC(=O)[C@@H](C)Oc1ccc(cc1)O
(2)InChI: InChI=1/C13H18O4/c1-3-4-9-16-13(15)10(2)17-12-7-5-11(14)6-8-12/h5-8,10,14H,3-4,9H2,1-2H3/t10-/m1/s1
(3)InChIKey: MPNXVFDGEQKYAY-SNVBAGLBBH
(4)Std. InChI: InChI=1S/C13H18O4/c1-3-4-9-16-13(15)10(2)17-12-7-5-11(14)6-8-12/h5-8,10,14H,3-4,9H2,1-2H3/t10-/m1/s1
(5)Std. InChIKey: MPNXVFDGEQKYAY-SNVBAGLBSA-N

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