Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52573
Common Name:	2-naphthaldehyde
Systematic Name:	naphthalene-2-carbaldehyde
RefMet Name:	2-Naphthaldehyde
Synonyms:	2-Formylnaphthalene; beta-formylnaphthalene; beta-naphthaldehyde [PubChem Synonyms]
Exact Mass:	156.0575 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C11H8O
InChIKey:	PJKVFARRVXDXAD-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthalenes [C0000023]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2cc(ccc2c1)C=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	6201
CHEBI ID:	52368
HMDB ID:	HMDB0060349
KEGG ID:	C14099
BMRB ID:	bmse000679
NP-MRD ID(NMR):	NP0002846
Plant Metabolite Hub(Pmhub):	MS000023498

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	145.29 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	2.65
Molar Refractivity:	49.34
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y