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Merck
CN

T35602

p-Tolualdehyde

97%

Synonym(s):

4-Methylbenzaldehyde

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About This Item

Linear Formula:
CH3C6H4CHO
CAS Number:
104-87-0
Molecular Weight:
120.15
Beilstein:
385772
EC Number:
203-246-9
MDL number:
MFCD00006954
UNSPSC Code:
12352100
PubChem Substance ID:
24900149
NACRES:
NA.22

Key Documents

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Quality Level

100

Assay

97%

refractive index

n20/D 1.545 (lit.)

bp

204-205 °C (lit.)
82-85 °C/11 mmHg (lit.)

solubility

water: soluble 0.25 g/L at 25 °C

density

1.019 g/mL at 25 °C (lit.)

SMILES string

[H]C(=O)c1ccc(C)cc1

InChI

1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3

InChI key

FXLOVSHXALFLKQ-UHFFFAOYSA-N

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General description

p-Tolualdehyde (4-Methylbenzaldehyde) is an aromatic aldehyde. It has been generated as major oxygenated product during the UV light irradiated oxygenation of p-xylene, via photoinduced electron transfer mechanism. It undergoes condensation reaction with diiron μ-ethylidyne complex to afford μ-vinylcarbyne complex (92% yield).

Application

p-Tolualdehyde may be employed as growth substrate in the culture medium of the strains of Pseudomonas putida.
p-Tolualdehyde may be used in the preparation of (E)-3-(4-methyl-phen-yl)-1-(1,3-thia-zol-2-yl)prop-2-en-1-one. It may be used in the preparation of (Z)-trisubstituted allylic alcohols.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H302,H315,H319

Hazard Classifications

Acute Tox. 4 Oral - Eye Irrit. 2 - Skin Irrit. 2

Storage Class Code

10 - Combustible liquids

WGK

WGK 1

Flash Point(F)

161.6 °F - closed cup

Flash Point(C)

72 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
0000508768
0000508767
0000508767
0000508768
SHBS6806

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Young K Chen et al.
Journal of the American Chemical Society, 126(12), 3702-3703 (2004-03-25)
In this Communication, we outline a new one-pot, multicomponent coupling reaction that allows easy access to (Z)-trisubstituted allylic alcohols. Our strategy is based on E to Z isomerization of the 1-bromo-1-dialkylvinylborane upon reaction with dialkylzinc reagents, and subsequent transmetalation to
Ohkubo et al.
Organic letters, 2(23), 3647-3650 (2000-11-14)
The 100% selective oxygenation of p-xylene to p-tolualdehyde is initiated by photoinduced electron transfer from p-xylene to the singlet excited state of 10-methyl-9-phenylacridinium ion under visible light irradiation, yielding p-tolualdehyde exclusively as the final oxygenated product. The reason for the
Synthesis of cationic diiron μ-vinylcarbyne complexes.
Casey CP, et al.
Polyhedron, 7(10), 881-992 (1988)
M J Worsey et al.
Journal of bacteriology, 124(1), 7-13 (1975-10-01)
Pseudomonas putida (arvilla) mt-2 carries genes for the catabolism of toluene, m-xylene, and p-xylene on a transmissible plasmid, TOL. These compounds are degraded by oxidation of one of the methyl substituents via the corresponding alcohols and aldehydes to benzoate and
Annamalai Palaniappan et al.
Acta crystallographica. Section E, Structure reports online, 68(Pt 6), o1875-o1875 (2012-06-22)
In the title chalcone, C(13)H(11)NOS, derived from the condensation of p-tolualdehyde and 1-(1,3-thia-zol-2-yl)ethanone, the olefine group has a trans configuration. No classical hydrogen bonding is present in the crystal structure.
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