CID 22182954

5-methylhexyl acetate

Structural Information

Molecular Formula
C9H18O2
SMILES
CC(C)CCCCOC(=O)C
InChI
InChI=1S/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3
InChIKey
OOYBITFWBADNKC-UHFFFAOYSA-N
Compound name
5-methylhexyl acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

775
Patents

158.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.137956 138.0
[M+Na]+ 181.119898 143.9
[M-H]- 157.123404 138.0
[M+NH4]+ 176.164503 159.1
[M+K]+ 197.093838 144.2
[M+H-H2O]+ 141.127940 133.2
[M+HCOO]- 203.128881 159.6
[M+CH3COO]- 217.144531 180.3
[M+Na-2H]- 179.105346 141.0
[M]+ 158.13013142 141.3
[M]- 158.13122858 141.3
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