Structure Database (LMSD)

Common Name
3-hexenal
Systematic Name
3-hexenal
Synonyms
LM ID
LMFA06000003
Formula
C6H10O
Exact Mass
Calculate m/z
98.073165
Sum Composition
FAL 6:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty aldehydes [FA06]

String Representations

InChiKey (Click to copy)
GXANMBISFKBPEX-ONEGZZNKSA-N
InChi (Click to copy)
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+
SMILES (Click to copy)
CC/C=C/CC([H])=O

Other Databases

Wikipedia
3-hexenal
PubChem CID
643139

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 115.87
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 1.54
Molar Refractivity 30.11

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Created at
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Updated at
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