Olivetol - ≥95% , CAS No.500-66-3

CAS: 500-66-3 Cat. No.: O135157 Molecular Weight: 180.24 EC Number: 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

Overview

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

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

Specifications & Purity

≥95%

Storage

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

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504751938
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751938
• Canonical Smiles: 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
• Isomeric SMILES: CCCCCC1=CC(=CC(=C1)O)O
• WGK Germany: 3
• RTECS: VH2880000
• Molecular Weight: 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
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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

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

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

Lymphoblastoid cell (5959 Activities)

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Staphylococcus aureus (210822 Activities)

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

Oryctolagus cuniculus (11301 Activities)

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

Prenyltransferase homolog (39 Activities)

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

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (partly miscible), chloroform, and methanol.
• Sensitivity: light sensitive
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Molecular Weight: 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

References

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]