CID 107066

1-hexanol, 3,5,5-trimethyl-, propanoate

Structural Information

Molecular Formula
C12H24O2
SMILES
CCC(=O)OCCC(C)CC(C)(C)C
InChI
InChI=1S/C12H24O2/c1-6-11(13)14-8-7-10(2)9-12(3,4)5/h10H,6-9H2,1-5H3
InChIKey
FJTRXKOPFZBNTF-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexyl propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

200.17763 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.18491 150.9
[M+Na]+ 223.16685 156.2
[M-H]- 199.17035 150.8
[M+NH4]+ 218.21145 170.7
[M+K]+ 239.14079 156.2
[M+H-H2O]+ 183.17489 146.4
[M+HCOO]- 245.17583 170.1
[M+CH3COO]- 259.19148 189.0
[M+Na-2H]- 221.15230 153.2
[M]+ 200.17708 154.9
[M]- 200.17818 154.9
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