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291390

Sigma-Aldrich

p-Tolyl acetate

99%

Synonym(s):

p-Cresyl acetate

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About This Item

Linear Formula:
CH3CO2C6H4CH3
CAS Number:
140-39-6
Molecular Weight:
150.17
EC Number:
205-413-1
MDL number:
MFCD00008703
UNSPSC Code:
12352100
PubChem Substance ID:
24857530
NACRES:
NA.22
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assay

99%

refractive index

n20/D 1.501 (lit.)

bp

210-211 °C (lit.)

density

1.047 g/mL at 25 °C (lit.)

functional group

ester

SMILES string

CC(=O)Oc1ccc(C)cc1

InChI

1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3

InChI key

CDJJKTLOZJAGIZ-UHFFFAOYSA-N

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General description

The Fries rearrangement of p-tolyl acetate has been investigated using the H-form of various zeolites as catalysts.[1] Mechanism of photo-Fries rearrangement of p-tolyl acetate has been studied.[2]

Application

p-Tolyl acetate has been used in the total synthesis of (−)-incrustoporin.[3]

pictograms

Exclamation mark
GHS07

signalword

Warning

hcodes

H302

Hazard Classifications

Acute Tox. 4 Oral

Storage Class

10 - Combustible liquids

wgk_germany

WGK 2

flash_point_f

194.0 °F - closed cup

flash_point_c

90 °C - closed cup

ppe

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

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Certificates of Analysis (COA)

Lot/Batch Number
SHBM7511
SHBM7071
SHBM6342
SHBL7158
SHBL7156

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Fries rearrangement over zeolitic catalysts.
Vogt A, et al.
Applied Catalysis A: General, 123(1), 37-49 (1995)
Q Yu et al.
Journal of Asian natural products research, 1(3), 183-188 (2001-03-20)
(-)-Incrustoporin (1) has been synthesized using aldol condensation of ethyl p-tolyl-acetate (2) and (2R)-benzoyloxy-butanal (3), followed by acid-catalyzed deprotection of the benzoyl group, lactone ring-closure, and elimination of the beta-OH in a one-pot manner. The aldehyde 3 was prepared from
Mechanistic studies of the photo-Fries reaction.
Sandner MR, et al.
Journal of the American Chemical Society, 90(26), 7249-7254 (1968)
Alfonso Pérez-Garrido et al.
Bioorganic & medicinal chemistry, 17(2), 896-904 (2008-12-06)
This paper reports a QSAR study for predicting the complexation of a large and heterogeneous variety of substances (233 organic compounds) with beta-cyclodextrins (beta-CDs). Several different theoretical molecular descriptors, calculated solely from the molecular structure of the compounds under investigation

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Fries Rearrangement

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