2,6-dimethylnaphthalene

• ChemBase ID: 139859
• Molecular Formular: C12H12
• Molecular Mass: 156.22368
• Monoisotopic Mass: 156.09390038
• SMILES: Cc1ccc2cc(ccc2c1)C
• Canonical SMILES: Cc1ccc2c(c1)ccc(c2)C
• InChI: InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3
• InChIKey: YGYNBBAUIYTWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylnaphthalene
• IUPAC Traditional name: 2,6-dimethylnaphthalene
• Synonyms: 2,6-Dimethylnaphthalene; Dimethylnaphthalene, mixture of isomers; 2,6-dimethylNaphthalene; 2,6-二甲基萘; 二甲基萘，异构体混合物

Database IDs

• CAS Number: 581-42-0; 28804-88-8
• EC Number: 249-241-5; 209-464-0
• MDL Number: MFCD00004120
• Beilstein Number: 1903544
• PubChem SID: 24847732; 24847095; 162234107
• PubChem CID: 11387

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9895654
• LogD (pH = 7.4): 3.9895654
• Log P: 3.9895654
• Molar Refractivity: 52.5906 cm^3
• Polarizability: 21.579826 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110 °C(lit.)
• Boiling Point: 262 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.01 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6088(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US); Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544); human ... CYP1A2(1544), CYP2A6(1548)mouse ... Cyp2a5(13087)

Product Information

• Purity: ≥98.0% (GC); 97%; 99%
• Grade: purum
• Linear Formula: C10H6(CH3)2

DETAILS

Sigma Aldrich - 126535

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 112410

Packaging
250 g in glass bottle
Application
Pollutant / Analyte involved in:
• Reactions with chlorine atoms for assessing the reactions environmental impact1
• Studies acting as a marker ion for heavy-duty vehicle emissions and investigations into stability of single particle tracers2
• Effect of pretreatment with carbonic acid on "HyperCoal" or ash-free coal production3
• Comparing the response of biomarkers to diagnose ecological impact of iol spills4
• Investigating the effects of polymer modification on the properties and microstructure of model asphalt systems5
• Applying Hansen solubility parameters theory to carbon nanotubes6