CID 6818

Butyl 2-ethylhexyl phthalate

Structural Information

Molecular Formula
C20H30O4
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCC
InChI
InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3
InChIKey
AVOLBYOSCILFLL-UHFFFAOYSA-N
Compound name
1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

294
Patents

334.21442 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 183.6
[M+Na]+ 357.20364 192.9
[M+NH4]+ 352.24824 188.7
[M+K]+ 373.17758 186.8
[M-H]- 333.20714 183.4
[M+Na-2H]- 355.18909 186.2
[M]+ 334.21387 184.6
[M]- 334.21497 184.6
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