Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	123344
Common Name:	Prop-1-En-2-Ylbenzene
Systematic Name:	prop-1-en-2-ylbenzene
RefMet Name:	Prop-1-En-2-ylbenzene
Synonyms:	[PubChem Synonyms]
Exact Mass:	118.0782 (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:	C9H10
InChIKey:	XYLMUPLGERFSHI-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylpropenes [C0000045]
Massbank MS spectra:	View MS spectra
SMILES:	C=C(C)c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7407
CHEBI ID:	35060
HMDB ID:	HMDB0059899
CHEMBL ID:	CHEMBL1344773
Plant Metabolite Hub(Pmhub):	MS000023701

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	130.44 Å3 molecule-1
Toplogical Polar Sufrace Area:	0 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	2.72
Molar Refractivity:	41.15
Fraction sp3 Carbons:	0.11
sp3 Carbons:	1

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