CID 100986

3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate

Structural Information

Molecular Formula
C18H36O2
SMILES
CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C18H36O2/c1-14(12-17(3,4)5)9-10-20-16(19)11-15(2)13-18(6,7)8/h14-15H,9-13H2,1-8H3
InChIKey
UIVPNOBLHXUKDX-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20773
Patents

284.27155 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.278826 175.8
[M+Na]+ 307.260768 179.1
[M-H]- 283.264274 175.1
[M+NH4]+ 302.305373 192.4
[M+K]+ 323.234708 178.5
[M+H-H2O]+ 267.268810 171.2
[M+HCOO]- 329.269751 190.6
[M+CH3COO]- 343.285401 207.6
[M+Na-2H]- 305.246216 175.0
[M]+ 284.27100142 180.9
[M]- 284.27209858 180.9
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