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2-(4-tert-Butylbenzyl)propionaldehyde

analytical standard

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Synonym(s):
4-tert-Butyl-α-methyl-benzenepropanal, 4-tert-Butyl-α-methyl-hydrocinnamaldehyde, Butylphenyl methylpropional, Lilial
Empirical Formula (Hill Notation):
C14H20O
CAS Number:
80-54-6
Molecular Weight:
204.31
Beilstein:
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

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Pictograms

Health hazardExclamation mark
GHS08,GHS07

Signal Word

Danger

Hazard Classifications

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

WGK

WGK 3

Flash Point(F)

closed cup

Flash Point(C)

closed cup

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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)
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)
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)
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)

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