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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	201.184906	150.9
[M+Na]+	223.166848	156.2
[M-H]-	199.170354	150.8
[M+NH4]+	218.211453	170.7
[M+K]+	239.140788	156.2
[M+H-H2O]+	183.174890	146.4
[M+HCOO]-	245.175831	170.1
[M+CH3COO]-	259.191481	189.0
[M+Na-2H]-	221.152296	153.2
[M]+	200.17708142	154.9
[M]-	200.17817858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe