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| CAS No.: | 87129-32-6 |
|---|---|
| Name: | Butyl (R)-(+)-2-(4-hydroxyphenoxy)propionate |
| Molecular Structure: | |
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| Formula: | C13H18O4 |
| Molecular Weight: | 238.284 |
| Synonyms: | Butyl (2R)-2-(4-hydroxyphenoxy)propanoate; |
| Density: | 1.109 g/cm3 |
| Boiling Point: | 355.696 °C at 760 mmHg |
| Flash Point: | 129.584 °C |
| Appearance: | Light brown liquid |
| PSA: | 55.76000 |
| LogP: | 2.50280 |
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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