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About This Item
Linear Formula:
C6H5CH(OH)COOCH3
CAS Number:
Molecular Weight:
166.17
Beilstein:
2047558
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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Assay
97%
bp
135 °C/12 mmHg (lit.)
mp
54-56 °C (lit.)
SMILES string
COC(=O)C(O)c1ccccc1
InChI
1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
InChI key
ITATYELQCJRCCK-UHFFFAOYSA-N
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Storage Class Code
11 - Combustible Solids
WGK
WGK 3
Flash Point(F)
235.4 °F - closed cup
Flash Point(C)
113 °C - closed cup
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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Jie-Hua Shi et al.
Journal of molecular modeling, 18(2), 803-813 (2011-05-20)
Host-guest interactions of permethylated β-cyclodextrin (PM-β-CD) with methyl mandelate enantiomers ((R/S)-MMA) were simulated using semiempirical PM3 and ONIOM (B3LYP/6-31G(d):PM3) method. The chiral recognition mechanism of (R/S)-MMA enantiomers on PM-β-CD was investigated. The binding energies for all orientations considered in this
M Y Nie et al.
Analytical sciences : the international journal of the Japan Society for Analytical Chemistry, 17(10), 1183-1187 (2002-05-07)
Enantiomer separation of mandelates and their analogs, which are important intermediates in asymmetric synthetic and pharmaceutical chemistry, was investigated by capillary gas chromatography using different cyclodextrin derivative chiral stationary phases (CD CSPs). The used cyclodextrin derivatives included permethylated beta-CD (PMBCD)
Jörgen Samuelsson et al.
Journal of chromatography. A, 1203(2), 177-184 (2008-08-02)
The calculation of the adsorption energy distribution (AED) was recently introduced as an important tool for the chromatographic community for characterization of modern phases. The AED-calculations, provides model-independent information about the numbers of different adsorption sites and their respective energy-levels
Han-Ning Wei et al.
Applied biochemistry and biotechnology, 149(1), 79-88 (2008-03-20)
Microorganisms producing lipase were isolated from soil and sewage samples and screened for enantioselective resolution of (R,S)-methyl mandelate to (R)-mandelic acid. A strain designated as GXU56 was obtained and identified as Burkholderia sp. Preparing immobilized GXU56 lipase by simple adsorption
Jin-Ling Guo et al.
Bioprocess and biosystems engineering, 33(7), 797-804 (2009-12-25)
The enantioselective reduction of methyl benzoylformate to (R)-methyl mandelate, an important pharmaceutical intermediate and a versatile resolving agent, was investigated in this study. After minimizing the reaction-specific constraints (constraints dependent on the nature of the substrate and product) by preliminary
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