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
3
Annotation Hits

0
References

2247
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 173.9
[M+Na]+ 293.24512 176.9
[M-H]- 269.24862 172.9
[M+NH4]+ 288.28972 190.8
[M+K]+ 309.21906 176.0
[M+H-H2O]+ 253.25316 168.5
[M+HCOO]- 315.25410 190.4
[M+CH3COO]- 329.26975 204.8
[M+Na-2H]- 291.23057 172.3
[M]+ 270.25535 179.1
[M]- 270.25645 179.1
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