CID 101131

2-ethylhexyl octanoate

Structural Information

Molecular Formula
C16H32O2
SMILES
CCCCCCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C16H32O2/c1-4-7-9-10-11-13-16(17)18-14-15(6-3)12-8-5-2/h15H,4-14H2,1-3H3
InChIKey
HPUAIVNIHNEYPO-UHFFFAOYSA-N
Compound name
2-ethylhexyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1036
Patents

256.24023 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.24751 168.1
[M+Na]+ 279.22945 176.1
[M+NH4]+ 274.27405 174.2
[M+K]+ 295.20339 169.4
[M-H]- 255.23295 166.7
[M+Na-2H]- 277.21490 168.9
[M]+ 256.23968 168.6
[M]- 256.24078 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe