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27614

Sigma-Aldrich

Methyl benzoate

≥99% (GC)

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About This Item

Linear Formula:
C6H5COOCH3
CAS Number:
93-58-3
Molecular Weight:
136.15
Beilstein/REAXYS Number:
1072099
EC Number:
202-259-7
MDL number:
MFCD00008421
UNSPSC Code:
12352100
PubChem Substance ID:
57648232

vapor density

4.68 (vs air)

vapor pressure

<1 mmHg ( 20 °C)

assay

≥99% (GC)

impurities

≤0.2% free acid (as C6H5COOH)
≤0.2% water (Karl Fischer)

ign. residue

≤0.05% (as SO4)

refractive index

n20/D 1.516 (lit.)

bp

198-199 °C (lit.)

mp

−12 °C (lit.)

solubility

H2O: soluble 2.1 g/L at 20 °C

density

1.088 g/mL at 20 °C (lit.)

SMILES string

COC(=O)c1ccccc1

InChI

1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

InChI key

QPJVMBTYPHYUOC-UHFFFAOYSA-N

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General description

Methyl benzoate is the most abundant volatile scent compound present in snapdragon flowers[1].

Application

Methyl benzoate has been used in benzoylations of both methyl ketone groups of bisacetylferrocene to form the bis-β-diketone[2].

pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

Warning

Hazard Classifications

Acute Tox. 4 Oral - Repr. 2

Storage Class

10 - Combustible liquids

wgk_germany

WGK 1

flash_point_f

170.6 °F - Pensky-Martens closed cup

flash_point_c

77 °C - Pensky-Martens closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
STBG4398V
SZBF3500
SZBF3500V
SZBC1370V
SZBC1370

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Sigma-Aldrich

339741

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Benzoylations of Both Methyl Ketone Groups of Bisacetylferrocene with Methyl Benzoate and Alkali Amides to Form the Bis-?-diketone. Certain Derivatives1.
Hauser CR and Cain CE.
The Journal of Organic Chemistry, 23(8), 1142-1146 (1958)
N Dudareva et al.
The Plant cell, 12(6), 949-961 (2000-06-15)
In snapdragon flowers, the volatile ester methyl benzoate is the most abundant scent compound. It is synthesized by and emitted from only the upper and lower lobes of petals, where pollinators (bumblebees) come in contact with the flower. Emission of
Derek R Boyd et al.
Organic & biomolecular chemistry, 8(6), 1415-1423 (2010-03-06)
The cis-dihydrodiol metabolite from methyl benzoate has been used as a synthetic precursor of carba-beta-L-galactopyranose, carba-beta-L-talopyranose and carba-alpha-L-talopyranose. The structures and absolute configurations of these carbasugars were determined by a combination of NMR spectroscopy, stereochemical correlation and X-ray crystallography.
Joseph Moran et al.
The Journal of organic chemistry, 73(3), 1004-1007 (2007-12-29)
A photoinduced procedure for the intermolecular hydroamination of alkenes using azoles is described. This reaction occurs in modest to good yield for 6- and 7-membered cyclic alkenes. Upon irradiation at 254 nm in the presence of methyl benzoate and a
N Sundaraganesan et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 68(3), 771-777 (2007-04-17)
The Fourier transform Raman and Fourier transform infrared spectra of methyl benzoate (MB) were recorded in the liquid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, depolarization ratios, reduced masses were calculated by Hartree-Fock (HF)
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