Olivetol - ≥95% , CAS No.500-66-3

CAS: 500-66-3 Cat. No.: O135157 Summenformel: CH₃(CH₂)₄C₆H₃-1,3-(OH)₂ Molekulargewicht: 180.24 EG-Nummer: 207-908-8

GRADE & PURITY ≥95%

Synonyms

3-06-00-04695 (Beilstein Handbook Reference) | 1,3-Benzenediol, 5-pentyl- (9CI) | EINECS 207-908-8 | 1,3-Benzenediol, 5-pentyl- | NCGC00257098-01 | 5-(1-pentyl)resorcinol | HY-W008364 | MFCD00002293 | Resorcinol, 5-pentyl- | Olivetol (6CI) | Resorcinol, 5

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Übersicht

It was used as a template molecule in the synthesis of molecularly imprinted polymer (MIP). It was also used as an inhibitor of (S)-mephenytoin 4′-hydroxylase activity of recombinant CYP2C19. 

Specifications

Synonyme

3-06-00-04695 (Beilstein Handbook Reference) | 1,3-Benzenediol, 5-pentyl- (9CI) | EINECS 207-908-8 | 1,3-Benzenediol, 5-pentyl- | NCGC00257098-01 | 5-(1-pentyl)resorcinol | HY-W008364 | MFCD00002293 | Resorcinol, 5-pentyl- | Olivetol (6CI) | Resorcinol, 5

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Protected from light,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

• Pubchem Sid: 504751938
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751938
• Kanonisches Lächeln: CCCCCC1=CC(=CC(=C1)O)O
• IUPAC Name: 5-pentylbenzene-1,3-diol
• InChIKey: IRMPFYJSHJGOPE-UHFFFAOYSA-N
• INCHI: 1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3
• Isomere SMILES: CCCCCC1=CC(=CC(=C1)O)O
• WGK Deutschland: 3
• RTECS: VH2880000
• Molekulargewicht: 180.24
• Reaxy-Rn: 908277
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=908277&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Resorcinols
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
• External Descriptors: a polyketide

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

Zugehörige Ziele (menschlich)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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Lymphoblastoid cell (5959 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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Staphylococcus aureus (210822 Activities)

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Oryctolagus cuniculus (11301 Activities)

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Prenyltransferase homolog (39 Activities)

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

Discover Target: Nfe2l2

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water (partly miscible), chloroform, and methanol.
• Empfindlichkeit: light sensitive
• Flammpunkt (°F): 235.4 °F
• Flammpunkt (°C): 113 °C
• Molekulargewicht: 180.240 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 180.115 Da
• Monoisotopic Mass: 180.115 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 126.000
• 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

Referenzen

1. Ma Lijuan, Gao Manman, Hu Jiangnan, Tong Wenzhe, Du Liping, Yu Aiqun, Huang Jihong, Li Jianxun, He Ronglin.  (2021)  Characterization of the key active aroma compounds in Pu-erh tea using gas chromatography–time of flight/mass spectrometry–olfactometry combined with five different evaluation methods.  EUROPEAN FOOD RESEARCH AND TECHNOLOGY,  248  (1): (45-56).  [PMID:] [10.1007/s00217-021-03847-2]

2. Jia Guo, Yuan-Yuan Bian, Ke-Xue Zhu, Xiao-Na Guo, Wei Peng, Hui-Ming Zhou.  (2015)  Reducing phytate content in wheat bran by directly removing the aleurone cell content with teeth roller mill and ultrasonic cleaner.  JOURNAL OF CEREAL SCIENCE,      [PMID:] [10.1016/j.jcs.2015.03.012]

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, 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 500-66-3, the molecular formula is C11H16O2, and the molecular weight is 180.24 g/mol. InChIKey IRMPFYJSHJGOPE-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.