1-(5-Methyl-2-Furanyl)-1-Propanone

CAS: 10599-69-6 | C8H10O2

2D Structure

Loading 3D structure...

CAS Registry Number

10599-69-6

SMILES

CCC(=O)c1ccc(C)o1

InChI Key

BXLPZYAVKVFXEO-UHFFFAOYSA-N

InChI

InChI=1S/C8H10O2/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	138.17 g/mol	CAS Common Chemistry
	138.16599999999997 g/mol	RDKit
	138.166 g/mol	RDKit
Density	1.06 g/cm³	CAS Common Chemistry
	1.0580 g/cm3 @ 20 °C	CAS Common Chemistry
Canonical SMILES	O=C(C=1OC(=CC1)C)CC	CAS Common Chemistry
InChI	InChI=1S/C8H10O2/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=BXLPZYAVKVFXEO-UHFFFAOYSA-N	CAS Common Chemistry
Name	1-(5-Methyl-2-furanyl)-1-propanone	CAS Common Chemistry
Heavy Atom Count	10	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	30.21 Å²	RDKit
LogP	2.18072	RDKit
	2.1807	RDKit
Molar Refractivity	38.06650000000001 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.375	RDKit
	0.38	chempirical lib
Exact Mass	138.06807956 g/mol	RDKit
Boiling Point	94-96 °C @ 14 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 C8H10O2.