4-(1,1-dimethylethyl)-benzenepropana - ≥98% , CAS No.18127-01-0

CAS: 18127-01-0 Cat. No.: B275274 Molecular Weight: 190.29 EC Number: 242-016-2

GRADE & PURITY ≥98%

Synonyms

3-(4-(tert-Butyl)phenyl)propanal | 3-(4-tert-Butylphenyl)propanal # | NCGC00256222-01 | p-tert-Butylhydrocinnamic aldehyde | BRN 2439407 | 3-(4'-Tert-butylphenyl)propionaldehyde | 3-(4-tert-Butylphenyl)propionaldehyde | 3-(4-tert-Butyl-phenyl)propionaldeh

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-(4-(tert-Butyl)phenyl)propanal | 3-(4-tert-Butylphenyl)propanal # | NCGC00256222-01 | p-tert-Butylhydrocinnamic aldehyde | BRN 2439407 | 3-(4'-Tert-butylphenyl)propionaldehyde | 3-(4-tert-Butylphenyl)propionaldehyde | 3-(4-tert-Butyl-phenyl)propionaldeh

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

A potent hOR17-4 (human testicular olfactory) receptor agonist. Induces sperm chemotaxis. Active in vitro on the CatSper (cation) channel of sperm. An aromatic aldehyde used in perfumery.

Storage

Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

AGONIST

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183644
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183644
• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)CCC=O
• IUPAC Name: 3-(4-tert-butylphenyl)propanal
• InChIKey: FZJUFJKVIYFBSY-UHFFFAOYSA-N
• INCHI: 1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)CCC=O
• Molecular Weight: 190.29
• Reaxy-Rn: 2439407
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2439407&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: Alpha-hydrogen aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Alpha-hydrogen aldehyde - 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

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM and in ethanol to 100 mM
• Molecular Weight: 190.280 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 190.136 Da
• Monoisotopic Mass: 190.136 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 170.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1