Home
News
Search
Basic
Structure
Physicochemical properties
Topological properties
Services
Virtual Screening
Docking
Chemoinformatics
Training
Help
Data Description
Version History
FAQ
Your Comments
Data Submission
Statistics
Compound: 5546
Plants: 312
References: 992
Visitors: 53
About
About PHCD
The Team
Sponsors
Publications
Citing
Contact Us
Sign in >
Hexane
ScientificNameLabel
Hexane
PHCD compound ID :
1454
Chemical Names :
Hexane , n-Hexane
Molecular Formula :
C6H14
Molecular Weight :
86.10955
More Details :
Names & Synonyms:
hexane , n-hexane
Smiles:
CCCCCC
InChi :
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
InChi Key :
InChIKey=VLKZOEOYAKHREP-UHFFFAOYSA-N
PubChem ID :
8058
Rotatable bond count :
3
Rule of five :
0
Hydrogen bond acceptor count :
0
Ionization potential :
11.046923
Hydrogen bond donor count :
0
Electric dipole moment :
0.001
XLogP :
3.754
VDW volume :
112.332366
Molecular weight :
86.10955
HOMO-LUMO gap :
15.010000
Herb list :
Hazel, Filbert - Corylus avellana - فندق
Henna - Lawsonia inermis - حنا
Mugwort, Mugwood - Artemisia vulgaris - برنجاسف، درمنه معمولی
Oxtongue flower - Echium amoenum - گل گاو زبان
Refrences & Litretures:
155. Journal:'EJEAFChe' Year:'2012' Volume:'11' Page:'493' DOI:'' Title:'CHEMICAL COMPOSITION OF ESSENTIAL OIL OF ARTEMISIA VULGARIS FROM WEST AZERBAIJAN, IRAN'
288. Journal:'Food Chemistry' Year:'2011' Volume:'125' Page:'193' DOI:'10.1016/j.foodchem.2010.08.060' Title:'Antioxidant constituents from Lawsonia inermis leaves: Isolation, structure elucidation and antioxidative capacity'
552. Journal:'Radiation Physics and Chemistry' Year:'2009' Volume:'78' Page:'407' DOI:'10.1016/j.radphyschem.2009.03.008' Title:'Effect of ?-irradiation on the physicochemical and sensory properties of hazelnuts (Corylus avellana L.)'
642. Journal:'Journal of Essential Oil Bearing Plants' Year:'2005' Volume:'8' Page:'61' DOI:'10.1080/0972060X.2005.10643422' Title:'Essential Oil Composition of Echium amoenum Fisch. & C.A. Mey'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us