CID 73556766

1,2-propylene glycol, bis(isooctyl phthalate)

Structural Information

Molecular Formula
C35H48O8
SMILES
CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)OC(=O)C2=CC=CC=C2C(=O)OCCCCCC(C)C
InChI
InChI=1S/C35H48O8/c1-25(2)16-8-6-14-22-40-32(36)28-18-10-11-19-29(28)34(38)42-24-27(5)43-35(39)31-21-13-12-20-30(31)33(37)41-23-15-7-9-17-26(3)4/h10-13,18-21,25-27H,6-9,14-17,22-24H2,1-5H3
InChIKey
JRKKJXNVFVKEIH-UHFFFAOYSA-N
Compound name
2-O-[2-[2-(6-methylheptoxycarbonyl)benzoyl]oxypropyl] 1-O-(6-methylheptyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.3349 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.34218 244.3
[M+Na]+ 619.32412 250.3
[M+NH4]+ 614.36872 254.2
[M+K]+ 635.29806 249.8
[M-H]- 595.32762 245.0
[M+Na-2H]- 617.30957 244.4
[M]+ 596.33435 244.2
[M]- 596.33545 244.2
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.