5-Methyl-2-furaldehyde

  • GreenMolBD CID : 37
  • Molecular Formula : C6H6O2
  • Molecular Weight : 110.112
  • Exact Molecular Mass : 110.037
  • IUPAC Name : 5-methylfuran-2-carbaldehyde
  • InChI : InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
  • InChI Key : OUDFNZMQXZILJD-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC=C(O1)C=O
  • Isomeric SMILES : Cc1ccc(o1)C=O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.

1.2. Taxonomy Tree

1.3. Alternative Parent

Heteroaromatic compounds; Furans; Oxacyclic compounds; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Aryl-aldehyde; Heteroaromatic compound; Furan; Oxacycle; Organoheterocyclic compound; Organic oxide; Hydrocarbon derivative; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.40052 30.21 0 2 8 1 5 5 2.88325 146.612 120.342 0.751044

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-49.717994 2.92 -4.871 -9.40473 -0.33771 4.534

4. Compound Reactivity

DLP nRFG nLMR
6 0 2

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Toxic 1.63679 5727.37 0.0590165 Mild Strong Moderate Degradable 0.0317282 16.7244

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
5-METHYLFURFURAL
5-Methylfuran-2-carbaldehyde
620-02-0
5-Methyl-2-furaldehyde
5-Methyl furfural
5-Methyl-2-furfural
2-Furancarboxaldehyde, 5-methyl-
5-Methylfuran-2-al
5-Methyl-2-furancarboxaldehyde
5-Methylfurfuraldehyde
2-Furaldehyde, 5-methyl-
2-Formyl-5-methylfuran
2-Methyl-5-formylfuran
5-Methyl-2-furfuraldehyde
5-methyl-furfural
5-methyl-2-furancarbaldehyde
UNII-4482BZC72D
FEMA No. 2702
CCRIS 2921
EINECS 210-622-6
5-Methyl-2-furanaldehyde
BRN 0106895
5-methyl-furan-2-carbaldehyde
AI3-36591
CHEBI:2091
OUDFNZMQXZILJD-UHFFFAOYSA-N
5-MethyIfurfural
Methyl-5-furfural
alpha-Methylfurfural
5-methyl furaldehyde
PubChem9971
Furfural, 5-methyl-
5-methyl furfuraldehyde
ACMC-209myo
2-methylfuran-5-aldehyde
AC1L1YU9
AC1Q2MO3
SCHEMBL51606
...5-Methyl-2-furaldehyde
5-methylfuran-2 carbaldehyde
5-17-09-00404 (Beilstein Handbook Reference)
KSC490M4F
5-methylfuran-2-carboxaldehyde
QSPL 010
5-methyl-2-furancarboxyaldehyde
CHEMBL2230304
DTXSID1060714
SCHEMBL11096252
2-Furancarboxaldehyde,5-methyl-
CTK3J0642
FEMA 2702
OUDFNZMQXZILJD-UHFFFAOYSA-
5-METHYLFURAN-2-ALDEHYDE
5-Methylfurfural, >=98%, FG
MolPort-016-899-215
4482BZC72D
BB_SC-8898
ZINC900814
KS-00000AX6
STR02593
ANW-34030
BBL027426
GEO-01838
MFCD00003232
SBB040222
AKOS000119751
LS-2924
MCULE-8936450429
NE10269
RP18953
RTC-020296
TRA0094340
5-Methylfurfural, ReagentPlus(R), 99%
AJ-24322
AK-94177
AN-21980
BP-30242
CJ-04520
HE009150
HE138220
HE365133
L829
SC-05807
ZB015233
AB0007044
KB-197948
METHYL, (5-METHYL-2-FURANYL)OXO-
TC-020296
TL8004011
FT-0620652
ST24033054
ST50213371
5-Methylfurfural, analytical reference material
C11115
5-Methylfurfural, Vetec(TM) reagent grade, 98%
I14-0284
J-640041
Q-100716
I14-22067
F2190-0577
5-Methylfurfural, mixture of isomers, >=99%, natural, FG
InChI=1/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
BG00599920
BG01496318

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
5-Methyl-2-furaldehyde
Abelmoschus esculentus (L.) Moench Pod 3
Dodonaea viscosa (L.) Jacq. Stem 6
Magnolia grandiflora Leaf 14
Mangifera indica Fruit Pulp 6
Marsilea quadrifolia Leaf 1
Sesamum indicum L. Seed 8
Tamarindus indica Fruit; Pulp 9 , 12 , 10

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

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