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

849
Patents

158.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.13796 138.0
[M+Na]+ 181.11990 143.9
[M-H]- 157.12340 138.0
[M+NH4]+ 176.16450 159.1
[M+K]+ 197.09384 144.2
[M+H-H2O]+ 141.12794 133.2
[M+HCOO]- 203.12888 159.6
[M+CH3COO]- 217.14453 180.3
[M+Na-2H]- 179.10535 141.0
[M]+ 158.13013 141.3
[M]- 158.13123 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