CID 3085110

Propanediol dicaprylate

Structural Information

Molecular Formula
C19H36O4
SMILES
CCCCCCCC(=O)OCCCOC(=O)CCCCCCC
InChI
InChI=1S/C19H36O4/c1-3-5-7-9-11-14-18(20)22-16-13-17-23-19(21)15-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKey
XBBMJUWOCGWHRP-UHFFFAOYSA-N
Compound name
3-octanoyloxypropyl octanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

422
Patents

328.26135 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.26863 188.3
[M+Na]+ 351.25057 190.3
[M-H]- 327.25407 186.4
[M+NH4]+ 346.29517 202.4
[M+K]+ 367.22451 188.4
[M+H-H2O]+ 311.25861 181.2
[M+HCOO]- 373.25955 207.2
[M+CH3COO]- 387.27520 212.5
[M+Na-2H]- 349.23602 186.1
[M]+ 328.26080 197.6
[M]- 328.26190 197.6
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

No patent data available for this compound.