Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67619
Common Name:	3-METHYLBENZYL ALCOHOL
Systematic Name:	m-tolylmethanol
Synonyms:	m-Tolyl carbinol; (3-Methylphenyl)methanol; Benzenemethanol, 3-methyl-; m-METHYLBENZYL ALCOHOL [PubChem Synonyms]
Exact Mass:	122.0732 (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:	C8H10O
InChIKey:	JJCKHVUTVOPLBV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzyl alcohols [C0000033]
ClassyFire direct parent:	Benzyl alcohols [C0000033]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cccc(c1)CO
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11476
BMRB ID:	bmse000540
MetaCyc ID:	3-METHYLBENZYL-ALCOHOL
NP-MRD ID(NMR):	NP0002783
Plant Metabolite Hub(Pmhub):	MS000019483

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