Structure Database (LMSD)

Common Name
Octan-3-one
Systematic Name
Octan-3-one
Synonyms
  • 3-octanone
LM ID
LMFA12000055
Status
Active
Exact Mass
Calculate m/z
128.120115
Formula
C8H16O
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
RHLVCLIPMVJYKS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
SMILES (Click to copy)
C(=O)(CCCCC)CC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tuber liyuanum (#1255164)
Pezizomycetes (#147549)
Evaluation of the volatile profile of Tuber liyuanum by HS-SPME with GC-MS.,
Nat Prod Res, 2017
Pubmed ID: 27829300
Pleurotus ostreatus (#5322)
Agaricomycetes (#155619)
A carnivorous mushroom paralyzes and kills nematodes via a volatile ketone,
Sci Adv, 2023
Pubmed ID: 36652525

Other Databases

KEGG ID
C17145
HMDB ID
HMDB0031295
CHEBI ID
80946
PubChem CID
246728

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 153.11
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.55
Molar Refractivity 39.44

Admin

Created at
-
Updated at
23rd Jan 2023