Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50600
Common Name:	Indan-1-ol
Systematic Name:	2,3-dihydro-1H-inden-1-ol
RefMet Name:	Indan-1-ol
Synonyms:	1-hydroxyhydrindene; 1-indanol; indan-1-ol [PubChem Synonyms]
Exact Mass:	134.0732 (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:	C9H10O
InChIKey:	YIAPLDFPUUJILH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Indanes [C0000027]
ClassyFire subclass:	Indanes [C0000027]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	c1ccc2c(c1)CCC2O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	22819
CHEBI ID:	16697
HMDB ID:	HMDB0059601
KEGG ID:	C01710
MetaCyc ID:	1-INDANOL
Plant Metabolite Hub(Pmhub):	MS000011192

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	129.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	1.67
Molar Refractivity:	39.72
Fraction sp3 Carbons:	0.33
sp3 Carbons:	3

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