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2,5-Dimethylfuran

CAS: 625-86-5 | C6H8O

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 625-86-5
Molecular Formula: C6H8O
Molecular Weight: 96.129 g/mol

Names and Synonyms:

2,5-Dimethylfuran
Furan, 2,5-dimethyl-
2,5-Dimethylfuran
NSC 6220
2-Methyl-5-methylfuran

Identifiers:

SMILES:
Cc1ccc(C)o1
InChI:
InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
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.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 96.129 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 96.057514876 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 7 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 1 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 1 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 13.14 Ų RDKit

Physical Properties

Property Value Source
LogP 1.89644 RDKit
molecular_mass 96.13 g/mol Legacy Database
density 0.90 g/cm³ Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/2,5-Dimethylfuran None Legacy Database
cas-boiling-point 93.5 °C None Legacy Database
cas-canonical-smile O1C(=CC=C1C)C None Legacy Database
cas-density 0.9000 g/cm3 @ Temp: 20 °C None Legacy Database
cas-inchi InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 None Legacy Database
cas-inchi-key InChIKey=GSNUFIFRDBKVIE-UHFFFAOYSA-N None Legacy Database
cas-melting-point -62.8 °C None Legacy Database
cas-name 2,5-Dimethylfuran None Legacy Database
wikipedia-name 2,5-Dimethylfuran None Legacy Database

Molar

Property Value Source
Molar Refractivity 28.181999999999988 RDKit

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