Structure Database (LMSD)

Common Name
Octyl formate
Systematic Name
octyl formate
Synonyms
LM ID
LMFA07010980
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
SFE 9:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

String Representations

InChiKey (Click to copy)
AVBRYQRTMPHARE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3
SMILES (Click to copy)
CCCCCCCCOC=O

Other Databases

HMDB ID
HMDB0038603
CHEBI ID
87496
PubChem CID
8176

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
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
6th Jun 2022