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
4
Annotation Hits

0
References

1972
Patents

270.2559 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.263176 173.9
[M+Na]+ 293.245118 176.9
[M-H]- 269.248624 172.9
[M+NH4]+ 288.289723 190.8
[M+K]+ 309.219058 176.0
[M+H-H2O]+ 253.253160 168.5
[M+HCOO]- 315.254101 190.4
[M+CH3COO]- 329.269751 204.8
[M+Na-2H]- 291.230566 172.3
[M]+ 270.25535142 179.1
[M]- 270.25644858 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