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Merck
CN

40835

Sigma-Aldrich

2,6-Dimethylnaphthalene

purum, ≥98.0% (GC)

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About This Item

Linear Formula:
C10H6(CH3)2
CAS Number:
581-42-0
Molecular Weight:
156.22
Beilstein:
1903544
EC Number:
209-464-0
MDL number:
MFCD00004120
UNSPSC Code:
12352100

Key Documents

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grade

purum

Assay

≥98.0% (GC)

bp

262 °C (lit.)

mp

106-110 °C (lit.)

SMILES string

Cc1ccc2cc(C)ccc2c1

InChI

1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3

InChI key

YGYNBBAUIYTWBF-UHFFFAOYSA-N

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Pictograms

Environment
GHS09

Signal Word

Warning

Hazard Statements

H410

Precautionary Statements

P273 - P391 - P501

Hazard Classifications

Aquatic Acute 1 - Aquatic Chronic 1

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Kunal Roy et al.
European journal of medicinal chemistry, 44(5), 1941-1951 (2008-12-27)
A series of naphthalene and non-naphthalene derivatives (n=42) having cytochrome P450 2A6 and 2A5 inhibitory activities, reported by Rahnasto et al., were subjected to QSAR and QAAR studies. The analyses were performed using electronic, spatial, shape and thermodynamic descriptors to
Laura E Korhonen et al.
Journal of medicinal chemistry, 48(11), 3808-3815 (2005-05-27)
The purpose of this study was to determine the cytochrome P450 1A2 (CYP1A2) inhibition potencies of structurally diverse compounds to create a comprehensive three-dimensional quantitative structure-activity relationship (3D-QSAR) model of CYP1A2 inhibitors and to use this model to predict the
Minna Rahnasto et al.
Journal of medicinal chemistry, 48(2), 440-449 (2005-01-22)
The purpose of this study was to develop screening and in silico modeling methods to obtain accurate information on the active center of CYP2A6, a nicotine oxidizing enzyme. The inhibitory potencies of 26 naphthalene and 16 non-naphthalene derivatives were determined
A A Toropov et al.
European journal of medicinal chemistry, 43(4), 714-740 (2007-07-17)
Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the

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