Structure Database (LMSD)

Common Name
3-Hydroxyhexanal
Systematic Name
3-Hydroxyhexanal
Synonyms
LM ID
LMFA06000125
Formula
C6H12O2
Exact Mass
Calculate m/z
116.08373
Sum Composition
FAL 6:0;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eurycotis floridana (#303877)
Insecta (#50557)
The defensive secretion of Eurycotis floridana (Dictyoptera, Blattidae, Polyzosteriinae): Chemical identification and evidence of an alarm function,
Insect Biochem Mol Biol, 1997

String Representations

InChiKey (Click to copy)
JVDKSPFKTRMHMA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O2/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3
SMILES (Click to copy)
C(CC(O)CCC)(=O)[H]

Other Databases

CHEBI ID
179300
PubChem CID
11788287

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 127.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.02
Molar Refractivity 32.11

Admin

Created at
-
Updated at
7th Jan 2025