Structure Database (LMSD)

Common Name
3-Methylbutyl pentanoate
Systematic Name
3-methylbutyl pentanoate
Synonyms
LM ID
LMFA07010762
Formula
C10H20O2
Exact Mass
Calculate m/z
172.14633
Sum Composition
WE 10:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
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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)
UBLAMKHIFZBBSS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3
SMILES (Click to copy)
CCCCC(=O)OCCC(C)C

Other Databases

HMDB ID
HMDB0040529
CHEBI ID
179541
PubChem CID
74901

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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Updated at
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