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Merck
CN

43884

2-(4-tert-Butylbenzyl)propionaldehyde

analytical standard

Synonym(s):

4-tert-Butyl-α-methyl-benzenepropanal, 4-tert-Butyl-α-methyl-hydrocinnamaldehyde, Butylphenyl methylpropional, Lilial

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About This Item

Empirical Formula (Hill Notation):
C14H20O
CAS Number:
80-54-6
Molecular Weight:
204.31
UNSPSC Code:
85151701
NACRES:
NA.24
PubChem Substance ID:
329756419
EC Number:
201-289-8
Beilstein/REAXYS Number:
880140
MDL number:
MFCD00047655

Key Documents

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Product Name

2-(4-tert-Butylbenzyl)propionaldehyde, analytical standard

SMILES string

[H]C(=O)C(C)Cc1ccc(cc1)C(C)(C)C

InChI

1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3

InChI key

SDQFDHOLCGWZPU-UHFFFAOYSA-N

grade

analytical standard

assay

≥96.0% (GC)

shelf life

limited shelf life, expiry date on the label

impurities

≤0.3% water

refractive index

n20/D 1.504-1.506

density

0.946 g/mL at 20 °C (lit.)

application(s)

cleaning products
cosmetics
food and beverages
personal care

format

neat

storage temp.

2-8°C

Quality Level

100

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Analysis Note

contains ~ 0.01 % stabilizer (Pyridine/MEHQ : 1/20)

Application

2-(4-tert-Butylbenzyl)propionaldehyde may be used as a reference standard for the determination of 2-(4-tert-butylbenzyl)propionaldehyde in:
  • Human urine samples by ultra-high performance liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS) equipped with electrospray ionization (ESI) source and multiple reaction monitoring (MRM) mode of detection.
  • Deodorants and air fresheners by sonication extraction coupled with gas chromatography-mass spectrometry (GC-MS).
  • Scented consumer products by GC-MS as well as GC in combination with olfactometry.

General description

2-(4-tert-Butylbenzyl)propionaldehyde is categorized under the synthetic fragrance class of compounds widely utilized in consumer products such as perfumes, after shave lotions, cosmetics, etc.
This compound is listed in the SVHC (Substances of very high concern) candidate list of ECHA (European Chemicals Agency)

Other Notes

Find a digital Reference Material for this product available on our online platform ChemisTwin® for NMR. You can use this digital equivalent on ChemisTwin® for your sample identity confirmation and compound quantification (with digital external standard). An NMR spectrum of this substance can be viewed and an online comparison against your sample can be performed with a few mouseclicks. Learn more here and start your free trial.

pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

Danger

Hazard Classifications

Acute Tox. 4 Oral - Aquatic Chronic 3 - Repr. 1B - Skin Irrit. 2 - Skin Sens. 1

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk

WGK 3

flash_point_f

174.2 °F - closed cup

flash_point_c

79 °C - closed cup

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Certificates of Analysis (COA)

Lot/Batch Number
BCCN1751
BCCK0195
BCCF3472
BCBZ3168
BCBW7074

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Risk assessment to human health: Consumer exposure to ingredients in air fresheners.
Kim JH, et al.
Regulatory Toxicology and Pharmacology, 625(21), 1369-1379 (2018)
Health risk assessment of dermal and inhalation exposure to deodorants in Korea.
Kim JH, et al.
The Science of the Total Environment, 625(21), 1369-1379 (2018)
Human metabolism and excretion kinetics of the fragrance lysmeral after a single oral dosage.
Scherer M, et al.
International Journal of Hygiene and Environmental Health, 220(2), 123-129 (2017)
Analysis of odour compounds from scented consumer products using gas chromatography-mass spectrometry and gas chromatography-olfactometry.
Bartsch J, et al.
Analytica Chimica Acta, 904(21), 98-106 (2016)
A liquid chromatography-tandem mass spectrometry (LC-MS/MS) method for the human biomonitoring of non-occupational exposure to the fragrance 2-(4-tert-butylbenzyl) propionaldehyde (lysmeral).
Pluym N, et al.
Analytical and Bioanalytical Chemistry, 408(21), 5873-5882 (2016)

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