CID 119729

Neopentyl glycol dicaprate

Structural Information

Molecular Formula
C25H48O4
SMILES
CCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCC
InChI
InChI=1S/C25H48O4/c1-5-7-9-11-13-15-17-19-23(26)28-21-25(3,4)22-29-24(27)20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3
InChIKey
BJDAUCLANVMIOB-UHFFFAOYSA-N
Compound name
(3-decanoyloxy-2,2-dimethylpropyl) decanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9403
Patents

412.35526 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.36254 210.6
[M+Na]+ 435.34448 216.0
[M+NH4]+ 430.38908 215.6
[M+K]+ 451.31842 212.6
[M-H]- 411.34798 201.9
[M+Na-2H]- 433.32993 208.1
[M]+ 412.35471 210.8
[M]- 412.35581 210.8
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