Methyl 2-Furoate

CAS: 611-13-2 | C6H6O3

2D Structure

Loading 3D structure...

CAS Registry Number

611-13-2

SMILES

COC(=O)c1ccco1

InChI Key

HDJLSECJEQSPKW-UHFFFAOYSA-N

InChI

InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	126.11 g/mol	CAS Common Chemistry
	126.11099999999998 g/mol	RDKit
	126.111 g/mol	RDKit
Density	1.18 g/cm³	CAS Common Chemistry
	1.1783 g/cm3 @ 20 °C	CAS Common Chemistry
Boiling Point	181.3 °C	CAS Common Chemistry
Canonical SMILES	O=C(OC)C=1OC=CC1	CAS Common Chemistry
InChI	InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3	CAS Common Chemistry
InChI Key	InChIKey=HDJLSECJEQSPKW-UHFFFAOYSA-N	CAS Common Chemistry
Name	Methyl 2-furoate	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	39.44 Å²	RDKit
LogP	1.0661999999999998	RDKit
	1.0662	RDKit
Molar Refractivity	30.047499999999992 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1667	RDKit
Exact Mass	126.031694052 g/mol	RDKit

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 C6H6O3.