Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55060
Common Name:	Tetralin
Systematic Name:	1,2,3,4-tetrahydronaphthalene
RefMet Name:	Tetralin
Synonyms:	1,2,3,4-Tetrahydronaphthalene; Tetralin; benzocyclohexane; naphthalene 1,2,3,4-tetrahydride; tetralene [PubChem Synonyms]
Exact Mass:	132.0939 (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:	C10H12
InChIKey:	CXWXQJXEFPUFDZ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Tetralins [C0000048]
ClassyFire subclass:	Tetralins [C0000048]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2CCCCc2c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8404
CHEBI ID:	35008
HMDB ID:	HMDB0244120
KEGG ID:	C14114
BMRB ID:	bmse000530
NP-MRD ID(NMR):	NP0002776
EPA CompTox DB:	DTXCID306118
Plant Metabolite Hub(Pmhub):	MS000023512

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	138.02 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	2.57
Molar Refractivity:	43.08
Fraction sp3 Carbons:	0.40
sp3 Carbons:	4

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