Hexane-d14
C₆H₁₄·100.260 g/mol·CID 140854
IUPAC: 1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecadeuteriohexane
Also known as: 21666-38-6, DTXSID80176050, RefChem:146122, DTXCID1098541, VLKZOEOYAKHREP-ZLKPZJALSA-N (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
100.260g/mol
Exact Mass
100.197425Da
Monoisotopic Mass
100.197425Da
XLogP
3.9
Polar Surface Area
0.0Ų
Complexity
12
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
0
Rotatable Bonds
3
Heavy Atoms
6
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 100.3 g/mol
MW ≤ 500
✓ 3.9
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 0
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H225Highly Flammable liquid and vaporH304May be fatal if swallowed and enters airwaysH315Causes skin irritationH336May cause drowsiness or dizzinessH361Suspected of damaging fertility or the unborn childH373May causes damage to organs through prolonged or repeated exposureH411Toxic to aquatic life with long lasting effects
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2
Isomers8 compounds with formula C₆H₁₄
hexane
CID 8058 · 86.2 g/mol
2-methylpentane
CID 7892 · 86.2 g/mol
3-methylpentane
CID 7282 · 86.2 g/mol
2,2-dimethylbutane
CID 6403 · 86.2 g/mol
2,3-dimethylbutane
CID 6589 · 86.2 g/mol
(113C)hexane
CID 16213336 · 87.2 g/mol
1,1,1,2,2,3,3,4,5,5,5-undecadeuterio-4-(trideuteriomethyl)pentane
CID 16213381 · 100.3 g/mol
1,1,1,2,2,3,3-heptadeuteriohexane
CID 524601 · 93.2 g/mol