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About This Item
Empirical Formula (Hill Notation):
C11H20O2
CAS Number:
Molecular Weight:
184.28
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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Quality Level
Assay
99%
refractive index
n20/D 1.45 (lit.)
bp
164-166 °C/13 mmHg (lit.)
density
0.949 g/mL at 25 °C (lit.)
SMILES string
CCCCCCCC1CCC(=O)O1
InChI
1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
InChI key
PHXATPHONSXBIL-UHFFFAOYSA-N
Gene Information
human ... CYP1A2(1544)
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Related Categories
Hazard Statements
Precautionary Statements
Hazard Classifications
Aquatic Chronic 3
Storage Class Code
10 - Combustible liquids
WGK
WGK 1
Flash Point(F)
293.0 °F - closed cup
Flash Point(C)
145 °C - closed cup
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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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
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