2,6-Dimethylnaphthalene (2,6-DMN) - ≥98% , CAS No.581-42-0

CAS: 581-42-0 Cat. No.: D113443 Summenformel: C₁₂H₁₂ Molekulargewicht: 156.22 Beilstein Registry Number: 1903544 EG-Nummer: 209-464-0

GRADE & PURITY ≥98%

Synonyms

2,6-DMN | NSC36852 | NSC-36852 | STL507993 | Dimethylnaphthalene (technical) 10 microg/mL in Cyclohexane | Q2250787 | Tox21_200260 | AKOS015842594 | BIDD:ER0559 | NCGC00248581-02 | MFCD00004120 | AMY38494 | J-017269 | 76U29QW3FM | Naphthalene, 2,6-(or 2,7

Storage

Room temperature

Shipped In

Normal

Übersicht

2,6-dimethylnaphthalene is a polycyclic aromatic hydrocarbon available in the water bodies and can be determined by gas chromatography with flame-ionization
2,6-Dimethylnaphthalene has been used as a substrate in intramolecular isotope effect experiments to compare substrate dynamics in CYP2E1 and CYP2A6.

Specifications

Synonyme

2,6-DMN | NSC36852 | NSC-36852 | STL507993 | Dimethylnaphthalene (technical) 10 microg/mL in Cyclohexane | Q2250787 | Tox21_200260 | AKOS015842594 | BIDD:ER0559 | NCGC00248581-02 | MFCD00004120 | AMY38494 | J-017269 | 76U29QW3FM | Naphthalene, 2,6-(or 2,7

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504752116
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752116
• Kanonisches Lächeln: CC1=CC2=C(C=C1)C=C(C=C2)C
• IUPAC Name: 2,6-dimethylnaphthalene
• InChIKey: YGYNBBAUIYTWBF-UHFFFAOYSA-N
• INCHI: 1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3
• Isomere SMILES: CC1=CC2=C(C=C1)C=C(C=C2)C
• WGK Deutschland: 3
• Molekulargewicht: 156.22
• Beilstein: 1903544
• Reaxy-Rn: 1903544
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1903544&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: dimethylnaphthalene

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)

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

Zugehörige Ziele (nicht menschlich)

Cyp2a5 Cytochrome P450 2A5 (126 Activities)

Discover Target: Cyp2a5

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 262°C
• Schmelzpunkt (°C): 106-110°C
• Molekulargewicht: 156.220 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 156.094 Da
• Monoisotopic Mass: 156.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 132.000
• 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