3-Methylcatechol

ScientificNameLabel

3-Methylcatechol
PHCD compound ID :	3352
Chemical Names :	3-Methylcatechol
Molecular Formula :	C7H8O2
Molecular Weight :	124.052429

More Details :

Names & Synonyms:	3-methylbenzene-1,2-diol , 3-methylpyrocatechol
Smiles:	Oc1c(C)cccc1O
InChi :	InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
InChi Key :	InChIKey=PGSWEKYNAOWQDF-UHFFFAOYSA-N
PubChem ID :	340

Rotatable bond count :	0	Rule of five :	0
Hydrogen bond acceptor count :	2	Ionization potential :	8.862289
Hydrogen bond donor count :	2	Electric dipole moment :	2.920
XLogP :	1.264	VDW volume :	116.04297
Molecular weight :	124.052429	HOMO-LUMO gap :	8.947000

Herb list :

Black cumin, Nutmeg flower, Fennel-flower, Roman coriander - Nigella sativa - سیاه دانه، شونیز

Refrences & Litretures:


456. Journal:'Journal of Essential Oil Bearing Plants' Year:'2013' Volume:'16' Page:'781' DOI:'10.1080/0972060X.2013.813275' Title:'Chemical Composition of the Essential Oil of Nigella sativa Seeds Extracted by Microwave Steam Distillation'

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