Lilestralis - ≥97% , CAS No.80-54-6

CAS: 80-54-6 Cat. No.: L111344 Fórmula: C₁₄H₂₀O Peso molecular: 204.31 Beilstein Registry Number: 880140 Número CE: 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

Visão geral

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

Sinónimos

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

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

• Pubchem Sid: 504757972
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757972
• Sorrisos canónicos: 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
• SMILES isoméricas: CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
• WGK Alemanha: 3
• RTECS: MW4895000
• Peso molecular: 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
    • Classe Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

Discover Target: THRB

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

Homo sapiens (32628 Activities)

Explore this target

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

Alvos associados (não humanos)

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

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

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: air sensitive
• Índice de refração: 1.5
• Ponto de inflamação (°F): 235.4 - 237.2 °F
• Ponto de inflamação (°C): 118 °C
• Ponto de ebulição (°C): 150°C/10mmHg
• Peso molecular: 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 80-54-6, the molecular formula is C14H20O, and the molecular weight is 204.31 g/mol. InChIKey SDQFDHOLCGWZPU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.