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Supelco

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
Beilstein/REAXYS Number:
880140
EC Number:
201-289-8
MDL number:
MFCD00047655
UNSPSC Code:
85151701
PubChem Substance ID:
329756419
NACRES:
NA.24

grade

analytical standard

Quality Level

100

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

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

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Related Categories

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.

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.

Analysis Note

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

Recommended products

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

Exclamation markHealth hazard
GHS07,GHS08

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_germany

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
BCCF3472
BCBZ3168
BCBW7074
BCBR2202V
BCBP5801V

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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)
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)
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)
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)

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