Structure Database (LMSD)

O O
Common Name
Pentyl 3-methylbutanoate
Systematic Name
pentyl 3-methylbutanoate
Synonyms
LM ID
LMFA07010988
Formula
C10H20O2
Exact Mass
Calculate m/z
172.14633
Sum Composition
WE 10:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
QURFFFCYNQXLCU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3
SMILES (Click to copy)
CC(CC(OCCCCC)=O)C

References

Other Databases

HMDB ID
HMDB0032045
CHEBI ID
89724
PubChem CID
95978

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 196.50
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.05
Molar Refractivity 50.43

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Created at
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Updated at
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