284487-65-6
C₆H₁₄·100.260 g/mol·CID 16213381
IUPAC: 1,1,1,2,2,3,3,4,5,5,5-undecadeuterio-4-(trideuteriomethyl)pentane
Also known as: RefChem:859898, Pentane-1,1,1,2,2,3,3,4,5,5,5-d11, 4-(methyl-d3)-, 2-Methylpentane-d14, 1,1,1,2,2,3,3,4,5,5,5-undecadeuterio-4-(trideuteriomethyl)pentane, 2-(?H?)methyl(?H??)pentane (+5 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
100.260g/mol
Exact Mass
100.197425Da
Monoisotopic Mass
100.197425Da
XLogP
3.2
Polar Surface Area
0.0Ų
Complexity
21
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
0
Rotatable Bonds
2
Heavy Atoms
6
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 100.3 g/mol
MW ≤ 500
✓ 3.2
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 dizziness
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D
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
1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecadeuteriohexane
CID 140854 · 100.3 g/mol
(113C)hexane
CID 16213336 · 87.2 g/mol
1,1,1,2,2,3,3-heptadeuteriohexane
CID 524601 · 93.2 g/mol