CID 53424751

2-octyldodecyl 2-ethylhexanoate

Structural Information

Molecular Formula
C28H56O2
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)C(CC)CCCC
InChI
InChI=1S/C28H56O2/c1-5-9-12-14-16-17-19-21-23-26(22-20-18-15-13-10-6-2)25-30-28(29)27(8-4)24-11-7-3/h26-27H,5-25H2,1-4H3
InChIKey
ITPJXPXPEXDRLG-UHFFFAOYSA-N
Compound name
2-octyldodecyl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

424.42804 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.43532 220.1
[M+Na]+ 447.41726 225.2
[M+NH4]+ 442.46186 227.7
[M+K]+ 463.39120 226.4
[M-H]- 423.42076 213.0
[M+Na-2H]- 445.40271 217.4
[M]+ 424.42749 219.8
[M]- 424.42859 219.8
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