Structure Database (LMSD)

Common Name
Pentyl butanoate
Systematic Name
pentyl butanoate
Synonyms
  • SFE 5:0/4:0
LM ID
LMFA07010989
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
SFE 9:0
Status
Active
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Classification

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

String Representations

InChiKey (Click to copy)
CFNJLPHOBMVMNS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
SMILES (Click to copy)
C(CCC)COC(=O)CCC

Other Databases

HMDB ID
HMDB0034162
CHEBI ID
87684
PubChem CID
10890

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 179.20
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.80
Molar Refractivity 45.88

Admin

Created at
-
Updated at
14th Jun 2023