Cas no 3074-77-9 (Hexane,3-ethyl-4-methyl-)
Hexane,3-ethyl-4-methyl- structure
Product Name:Hexane,3-ethyl-4-methyl-
Hexane,3-ethyl-4-methyl- Chemical and Physical Properties
Names and Identifiers
-
- Hexane,3-ethyl-4-methyl-
- 3-ethyl-4-methylhexane
- 3-Methyl-4-ethylhexane
- 4-Ethyl-3-methylhexane
- Hexane, 4-ethyl-3-methyl
- 3074-77-9
- Q5652279
- OKCRKWVABWILDR-UHFFFAOYSA-N
- Hexane, 3-ethyl-4-methyl-
- DTXSID90871009
-
- Inchi： 1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3
- InChI Key： OKCRKWVABWILDR-UHFFFAOYSA-N
- SMILES： C(CC)(CC)C(C)CC
Computed Properties
- Exact Mass: 128.1566
- Monoisotopic Mass: 128.156501
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Heavy Atom Count: 9
- Rotatable Bond Count: 4
- Complexity: 53.1
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 0
- XLogP3: 4.5
Experimental Properties
- Density: 0.7360
- Melting Point: -112.99°C
- Boiling Point: 140.41°C
- Flash Point: 59.3°C
- Refractive Index: 1.4128
- PSA: 0
Hexane,3-ethyl-4-methyl- Related Literature
-
1. Use of a neural network to determine the boiling point of alkanesDriss Cherqaoui,Didier Villemin J. Chem. Soc. Faraday Trans. 1994 90 97
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