Lilestralis - ≥97% , CAS No.80-54-6

CAS: 80-54-6 Cat. No.: L111344 Molecular Weight: 204.31 Beilstein Registry Number: 880140 EC Number: 201-289-8

GRADE & PURITY ≥97%

Synonyms

DS-17933 | FT-0619488 | Lilyaldehyde | Propionaldehyde, .beta.-(4-tert-butylphenyl)-.alpha.-methyl- | Tox21_201412 | 3-(p-tert.-butylphenyl)-2-methylpropanal | AI3-36196 | 2-methyl-3-(4-tert-butylphenyl)-propanal | 4-tert-butyl-.alpha.-methyl hydrocinnami

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Introduction

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.

Specifications

Synonyms

DS-17933 | FT-0619488 | Lilyaldehyde | Propionaldehyde, .beta.-(4-tert-butylphenyl)-.alpha.-methyl- | Tox21_201412 | 3-(p-tert.-butylphenyl)-2-methylpropanal | AI3-36196 | 2-methyl-3-(4-tert-butylphenyl)-propanal | 4-tert-butyl-.alpha.-methyl hydrocinnami

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504757972
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757972
• Canonical Smiles: CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
• IUPAC Name: 3-(4-tert-butylphenyl)-2-methylpropanal
• InChIKey: SDQFDHOLCGWZPU-UHFFFAOYSA-N
• 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
• Isomeric SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
• WGK Germany: 3
• RTECS: MW4895000
• Molecular Weight: 204.31
• Beilstein: 880140
• Reaxy-Rn: 880140
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=880140&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

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KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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Homo sapiens (32628 Activities)

Explore this target

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Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Refractive Index: 1.5
• Flash Point(°F): 235.4 - 237.2 °F
• Flash Point(°C): 118 °C
• Boil Point(°C): 150°C/10mmHg
• Molecular Weight: 204.310 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 204.151 Da
• Monoisotopic Mass: 204.151 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 194.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1