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

CAS: 581-42-0 Cat. No.: D113443 Fórmula: C₁₂H₁₂ Peso molecular: 156.22 Beilstein Registry Number: 1903544 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504752116

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752116

Sonrisas canónicas

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

Isómeros SMILES

CC1=CC2=C(C=C1)C=C(C=C2)C

WGK Alemania

3

Peso molecular

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
    • Clase Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

Cyp2a5 Cytochrome P450 2A5 (126 Activities)

Discover Target: Cyp2a5

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de ebullición (°C): 262°C
• Punto de fusión (°C): 106-110°C
• Peso molecular: 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