Structure database (LMSD)

Return to Databases Overview

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA06000020
Common Name	3-heptenal
Systematic Name	3-heptenal
Synonyms	-
Exact Mass	112.0888 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C7H12O
Category	Fatty Acyls [FA]
Main Class	Fatty aldehydes [FA06]
Sub Class	-
Abbrev	FAL 7:1
PubChem CID	5283317
InChIKey	ORAQCSKNITWHDW-SNAWJCMRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h4-5,7H,2-3,6H2,1H3/b5-4+ Click to highlight InChI
SMILES	CCC/C=C/CC([H])=O Click to highlight SMILES
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 8 Rings 0 Aromatic Rings 0 Rotatable Bonds 4   van der Waals Molecular Volume 133.17 Topological Polar Surface Area 17.07 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 1   logP 1.93 Molar Refractivity 34.73