CID 116723

2-ethylhexyl 3,5,5-trimethylhexanoate

Structural Information

Molecular Formula
C17H34O2
SMILES
CCCCC(CC)COC(=O)CC(C)CC(C)(C)C
InChI
InChI=1S/C17H34O2/c1-7-9-10-15(8-2)13-19-16(18)11-14(3)12-17(4,5)6/h14-15H,7-13H2,1-6H3
InChIKey
LCVHZNSIAYNAGX-UHFFFAOYSA-N
Compound name
2-ethylhexyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2246
Patents

270.2559 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.26318 172.1
[M+Na]+ 293.24512 179.3
[M+NH4]+ 288.28972 177.7
[M+K]+ 309.21906 174.4
[M-H]- 269.24862 169.8
[M+Na-2H]- 291.23057 172.3
[M]+ 270.25535 172.2
[M]- 270.25645 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe