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5-(Hydroxymethyl)-2-Furancarboxylic Acid
CAS: 6338-41-6 | C6H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6338-41-6
Molecular Formula:
C6H6O4
Molecular Weight:
142.10999999999999 g/mol
Names and Synonyms:
5-(Hydroxymethyl)-2-Furancarboxylic Acid
5-Hydroxymethyl-2-furanoic acid
NSC 40739
2-(Hydroxymethyl)furan-5-carboxylic acid
Sumikis' acid
5-(Hydroxymethyl)-2-furoic acid
Sumiki's acid
5-(Hydroxymethyl)-2-furancarboxylic acid
2-Furoic acid, 5-(hydroxymethyl)-
2-Furancarboxylic acid, 5-(hydroxymethyl)-
Identifiers:
SMILES:
O=C(O)c1ccc(CO)o1
InChI:
InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
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 |
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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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 142.11 g/mol | Legacy Database |
cas-canonical-smile | O=C(O)C=1OC(=CC1)CO None | Legacy Database |
cas-inchi | InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) None | Legacy Database |
cas-inchi-key | InChIKey=PCSKKIUURRTAEM-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 165 °C None | Legacy Database |
cas-name | 5-(Hydroxymethyl)-2-furancarboxylic acid None | Legacy Database |
LogP | 0.4701 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 142.10999999999999 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 142.026608672 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 70.67 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 31.59009999999999 | RDKit |