CID 518043

Acetic acid, 2,4-dimethylpentyl ester

Structural Information

Molecular Formula
C9H18O2
SMILES
CC(C)CC(C)COC(=O)C
InChI
InChI=1S/C9H18O2/c1-7(2)5-8(3)6-11-9(4)10/h7-8H,5-6H2,1-4H3
InChIKey
DGDCXRLQMLLIJE-UHFFFAOYSA-N
Compound name
2,4-dimethylpentyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

158.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.137956 137.9
[M+Na]+ 181.119898 143.7
[M-H]- 157.123404 138.1
[M+NH4]+ 176.164503 159.0
[M+K]+ 197.093838 144.4
[M+H-H2O]+ 141.127940 133.2
[M+HCOO]- 203.128881 158.5
[M+CH3COO]- 217.144531 181.2
[M+Na-2H]- 179.105346 139.7
[M]+ 158.13013142 140.6
[M]- 158.13122858 140.6
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