Structure Database (LMSD)

Common Name
Propyl heptanoate
Systematic Name
propyl heptanoate
Synonyms
LM ID
LMFA07011004
Formula
C10H20O2
Exact Mass
Calculate m/z
172.14633
Sum Composition
SFE 10:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View NP-MRD ID(NMR) spectrum

Classification

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

String Representations

InChiKey (Click to copy)
UWZVPQKWYFZLLW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3
SMILES (Click to copy)
C(C)COC(=O)CCCCCC

Other Databases

HMDB ID
HMDB0034457
CHEBI ID
179536
PubChem CID
229377

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 196.50
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.19
Molar Refractivity 50.50

Admin

Created at
-
Updated at
6th Jun 2022