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
3
Annotation Hits

0
References

41
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 225.2
[M+Na]+ 447.41726 223.0
[M-H]- 423.42076 221.5
[M+NH4]+ 442.46186 226.3
[M+K]+ 463.39120 218.7
[M+H-H2O]+ 407.42530 216.8
[M+HCOO]- 469.42624 230.0
[M+CH3COO]- 483.44189 237.3
[M+Na-2H]- 445.40271 216.7
[M]+ 424.42749 235.0
[M]- 424.42859 235.0
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