2,4-Dimethylphenol

CAS: 105-67-9 | C8H10O

2D Structure

Loading 3D structure...

CAS Registry Number

105-67-9

SMILES

Cc1ccc(O)c(C)c1

InChI Key

KUFFULVDNCHOFZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	122.17 g/mol	CAS Common Chemistry
	122.16699999999999 g/mol	RDKit
	122.167 g/mol	RDKit
Density	0.97 g/cm³	CAS Common Chemistry
	0.9650 g/cm3 @ 20 °C	CAS Common Chemistry
Canonical SMILES	OC1=CC=C(C=C1C)C	CAS Common Chemistry
InChI	InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=KUFFULVDNCHOFZ-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	24.54 °C	CAS Common Chemistry
Name	2,4-Dimethylphenol	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	20.23 Å²	RDKit
LogP	2.0090399999999997	RDKit
	2.009	RDKit
Molar Refractivity	37.5808 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.25	RDKit
Exact Mass	122.07316494 g/mol	RDKit
Boiling Point	211.5 °C @ 766 Torr	CAS Common Chemistry

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C8H10O.