Structure Database (LMSD)

O O
Common Name
Pentyl acetate
Systematic Name
Pentyl acetate
Synonyms
LM ID
LMFA07010176
Formula
C7H14O2
Exact Mass
Calculate m/z
130.09938
Sum Composition
SFE 7:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
PGMYKACGEOXYJE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
SMILES (Click to copy)
O(C(=O)C)CCCCC

References

Comments
Pherobase

Other Databases

Wikipedia
Pentyl_acetate
HMDB ID
HMDB0039095
CHEBI ID
87362
PubChem CID
12348

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 144.60
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.02
Molar Refractivity 36.65

Admin

Created at
-
Updated at
6th Jun 2022