2-Acetylfuran

  • GreenMolBD CID : 31
  • Molecular Formula : C6H6O2
  • Molecular Weight : 110.112
  • Exact Molecular Mass : 110.037
  • IUPAC Name : 1-(furan-2-yl)ethanone
  • InChI : InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
  • InChI Key : IEMMBWWQXVXBEU-UHFFFAOYSA-N
  • Canonical SMILES : CC(=O)C1=CC=CO1
  • Isomeric SMILES : CC(=O)c1ccco1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

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 alkyl ketone; 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
1.4822 30.21 0 2 8 1 5 5 2.87125 146.612 120.342 0.751044

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-49.501132 2.67 -4.97 -9.62419 -0.31654 4.654

4. Compound Reactivity

DLP nRFG nLMR
5 0 1

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 Mutagen Toxic 0.682686 7377.66 0.0873789 Mild Strong Moderate Degradable 0.177837 50.4672

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
2-Acetylfuran
1192-62-7
Acetylfuran
1-(furan-2-yl)ethanone
2-Furyl methyl ketone
Methyl 2-furyl ketone
1-(2-Furyl)ethanone
2-Acetyl furan
2-Furylethanone
Ketone, 2-furyl methyl
Ethanone, 1-(2-furanyl)-
1-(2-FURANYL)ETHANONE
Furyl methyl ketone
Furan, 2-acetyl-
2-acetylfurane
1-Furan-2-yl-ethanone
1-(Furan-2-yl)ethan-1-one
(2-furanyl)-1-ethanone
1-(2-Furanyl)-ethanone
2-acetyl-furan
UNII-Q5ZRP80K02
FEMA No. 3163
CCRIS 3161
2-Furyl methyl ketone (natural)
NSC 4665
EINECS 214-757-1
NSC 49133
Ethanone, 1-(furanyl)-
BRN 0107909
AI3-23586
CHEBI:59983
IEMMBWWQXVXBEU-UHFFFAOYSA-N
MFCD00003242
acetyl furan
80145-44-4
2-Acetofurone
a-Furyl methyl ketone
PubChem6939
methyl-2-furyl ketone
1-Furan-2-ylmethanone
AC1Q1JXY
ACMC-1BPS0
1-(2-Furyl)ethanone #
Epitope ID:136039
1-(furan-2-yl)-ethanone
AC1L23YX
SCHEMBL43960
5-17-09-00381 (Beilstein Handbook Reference)
KSC175C9R
2-Furyl methyl ketone, 99%
1-(2-Furanyl)ethanone, 9CI
Q5ZRP80K02
DTXSID0051601
CTK0H5198
FEMA 3163
NSC4665
MolPort-000-871-221
BB_SC-6820
ZINC157401
KS-000001QA
NSC-4665
NSC49133
STR05504
ANW-17304
BBL027427
NSC-49133
SBB040248
STK400329
1-(2-furanyl)ethanone (acetylfuran)
Ethanone, 1-(2-furanyl)- (9CI)
AKOS000119584
2-Furyl methyl ketone, >=99%, FG
AM91073
CS-W016628
MCULE-6389695813
PS-4586
RP18952
RTR-003241
TRA0078485
1-(2-Furanyl)-ethanone (2-acetylfuran)
AC-11853
AJ-15008
AK-53418
AN-20640
CJ-01650
HE017372
HE110254
I896
KB-12200
LS-87211
SC-00529
ZB006673
2-Furyl methyl ketone, analytical standard
AB1001236
DB-003253
ST2415091
TR-003241
A0091
FT-0610977
ST50213408
2-Furyl methyl ketone, purum, >=99.0% (GC)
A804234
2-Furyl methyl ketone, natural (US), >=97%, FG
I14-0303
Q-100089
I14-22249
F0001-0316
2-Aminomethyl-azetidine-1-carboxylic acid tert-butylester
InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Acetylfuran
Abelmoschus esculentus (L.) Moench Pod 3
Mangifera indica Fruit Pulp 6
Mentha arvensis Leaf 1
Tamarindus indica Fruit 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

SID Source Name Source URL Source Detail Registry ID Source Record URL
87561788TCI (Tokyo Chemical Industry)Source URLSource DetailA0091Source Record URL
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223460742A&J Pharmtech CO., LTD.Source URLSource DetailZB006673Source Record URL
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