Structure Database (LMSD)

Common Name
3-Hexenyl 2-methylbutyrate
Systematic Name
hex-3-en-1-yl 2-methylbutanoate
Synonyms
LM ID
LMFA07010752
Formula
C11H20O2
Exact Mass
Calculate m/z
184.14633
Sum Composition
WE 11:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

Biological Context

String Representations

InChiKey (Click to copy)
JKKGTSUICJWEKB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3
SMILES (Click to copy)
O=C(C(CC)C)OCCC=CCC

Other Databases

HMDB ID
HMDB0032320
CHEBI ID
172070
PubChem CID
61467
NP-MRD ID(NMR)
NP0286394

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 211.16
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.22
Molar Refractivity 54.95

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Updated at
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