AromaDb: A Database of Plant's Aroma Molecules

Dimethyldiketone Details

: IUPAC Name
Diacetyl
:Chemical Class
:CAS Registry Number
431-03-8
:Description

:Fragrance Type
buttery odour

Physical and Chemical properties

PUBCHEM ID650
Molecular Weight (mg/mol)86.092
Molecular FormulaC4H6O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
IUPAC NameDiacetyl
Canonical SMILESCC(=O)C(C)=O
PUBCHEM IUPAC INCHIKEYQSJXEFYPDANLFS-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure1.532

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA0
BBB Level3
Absorption Level1
EXT PPB#Prediction0
AlogP98-0.228
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.99659
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 431-03-8 AKR1B8 Rattus norvegicus [AKR1B8 protein co-treated with NADP] affects the reduction of Diacetyl affects^cotreatment|affects^reduction 18845131
2 431-03-8 AKR1B8 Rattus norvegicus [AKR1B8 protein co-treated with NADP] affects the reduction of Diacetyl affects^cotreatment|affects^reduction 18845131
3 431-03-8 ALB Mus musculus Diacetyl binds to ALB protein affects^binding 25559854
4 431-03-8 ALB Mus musculus Diacetyl binds to ALB protein affects^binding 25559854
5 431-03-8 B3GAT3 Homo sapiens Diacetyl results in decreased activity of B3GAT3 protein decreases^activity 11986319
6 431-03-8 B3GAT3 Homo sapiens Diacetyl results in decreased activity of B3GAT3 protein decreases^activity 11986319
7 431-03-8 B3GAT3 Homo sapiens Uridine Diphosphate Glucuronic Acid inhibits the reaction [Diacetyl results in decreased activity of B3GAT3 protein] decreases^activity|decreases^reaction 11986319
8 431-03-8 B3GAT3 Homo sapiens Uridine Diphosphate Glucuronic Acid inhibits the reaction [Diacetyl results in decreased activity of B3GAT3 protein] decreases^activity|decreases^reaction 11986319
9 431-03-8 CXCL1 Rattus norvegicus Diacetyl results in increased expression of CXCL1 mRNA increases^expression 25145656
10 431-03-8 CXCL1 Rattus norvegicus Diacetyl results in increased expression of CXCL1 mRNA increases^expression 25145656
11 431-03-8 CXCL8 Homo sapiens Diacetyl analog affects the expression of CXCL8 mRNA affects^expression 20200221
12 431-03-8 CXCL8 Homo sapiens Diacetyl analog affects the expression of CXCL8 mRNA affects^expression 20200221
13 431-03-8 GCLC Rattus norvegicus Diacetyl results in increased expression of GCLC mRNA increases^expression 25145656
14 431-03-8 GCLC Rattus norvegicus Diacetyl results in increased expression of GCLC mRNA increases^expression 25145656
15 431-03-8 GLO1 Bos taurus Diacetyl affects the activity of GLO1 protein affects^activity 11513095
16 431-03-8 GLO1 Bos taurus Diacetyl affects the activity of GLO1 protein affects^activity 11513095
17 431-03-8 GLO1 Bos taurus hexylglutathione inhibits the reaction [Diacetyl affects the activity of GLO1 protein] affects^activity|decreases^reaction 11513095
18 431-03-8 GLO1 Bos taurus hexylglutathione inhibits the reaction [Diacetyl affects the activity of GLO1 protein] affects^activity|decreases^reaction 11513095
19 431-03-8 HMOX1 Rattus norvegicus Diacetyl results in increased expression of HMOX1 mRNA increases^expression 25145656
20 431-03-8 HMOX1 Rattus norvegicus Diacetyl results in increased expression of HMOX1 mRNA increases^expression 25145656
21 431-03-8 IL6 Homo sapiens Diacetyl analog affects the expression of IL6 mRNA affects^expression 20200221
22 431-03-8 IL6 Homo sapiens Diacetyl analog affects the expression of IL6 mRNA affects^expression 20200221
23 431-03-8 IL6 Rattus norvegicus Diacetyl results in increased expression of IL6 mRNA increases^expression 25145656
24 431-03-8 IL6 Rattus norvegicus Diacetyl results in increased expression of IL6 mRNA increases^expression 25145656
25 431-03-8 SCGB1A1 Rattus norvegicus Diacetyl results in decreased expression of SCGB1A1 protein decreases^expression 21464978
26 431-03-8 SCGB1A1 Rattus norvegicus Diacetyl results in decreased expression of SCGB1A1 protein decreases^expression 21464978
27 431-03-8 TNC Rattus norvegicus Diacetyl results in increased expression of TNC protein increases^expression 21464978
28 431-03-8 TNC Rattus norvegicus Diacetyl results in increased expression of TNC protein increases^expression 21464978
29 431-03-8 ACHE Bovinae [diacetylmonoxime co-treated with Atropine] inhibits the reaction [Dichlorvos results in decreased activity of ACHE protein] affects^cotreatment|decreases^activity|decreases^reaction 1609489
30 431-03-8 ACHE Bovinae [diacetylmonoxime co-treated with Atropine] inhibits the reaction [Dichlorvos results in decreased activity of ACHE protein] affects^cotreatment|decreases^activity|decreases^reaction 1609489
31 431-03-8 ACHE Bovinae diacetylmonoxime inhibits the reaction [Dichlorvos results in decreased activity of ACHE protein] decreases^activity|decreases^reaction 1609489
32 431-03-8 ACHE Bovinae diacetylmonoxime inhibits the reaction [Dichlorvos results in decreased activity of ACHE protein] decreases^activity|decreases^reaction 1609489
33 431-03-8 ACHE Homo sapiens diacetylmonoxime inhibits the reaction [cyclohexyl methylphosphonofluoridate binds to and results in decreased activity of ACHE protein] affects^binding|decreases^activity|decreases^reaction 22975155
34 431-03-8 ACHE Homo sapiens diacetylmonoxime inhibits the reaction [cyclohexyl methylphosphonofluoridate binds to and results in decreased activity of ACHE protein] affects^binding|decreases^activity|decreases^reaction 22975155
35 431-03-8 ACHE Homo sapiens diacetylmonoxime inhibits the reaction [Paraoxon binds to and results in decreased activity of ACHE protein] affects^binding|decreases^activity|decreases^reaction 22975155
36 431-03-8 ACHE Homo sapiens diacetylmonoxime inhibits the reaction [Paraoxon binds to and results in decreased activity of ACHE protein] affects^binding|decreases^activity|decreases^reaction 22975155
37 431-03-8 ACHE Homo sapiens diacetylmonoxime inhibits the reaction [Sarin binds to and results in decreased activity of ACHE protein] affects^binding|decreases^activity|decreases^reaction 22975155
38 431-03-8 ACHE Homo sapiens diacetylmonoxime inhibits the reaction [Sarin binds to and results in decreased activity of ACHE protein] affects^binding|decreases^activity|decreases^reaction 22975155
39 431-03-8 ACHE Homo sapiens diacetylmonoxime inhibits the reaction [tabun results in decreased activity of ACHE protein] decreases^activity|decreases^reaction 22960624
40 431-03-8 ACHE Homo sapiens diacetylmonoxime inhibits the reaction [tabun results in decreased activity of ACHE protein] decreases^activity|decreases^reaction 22960624
41 431-03-8 ACHE Homo sapiens diacetylmonoxime inhibits the reaction [VX binds to and results in decreased activity of ACHE protein] affects^binding|decreases^activity|decreases^reaction 22975155
42 431-03-8 ACHE Homo sapiens diacetylmonoxime inhibits the reaction [VX binds to and results in decreased activity of ACHE protein] affects^binding|decreases^activity|decreases^reaction 22975155
43 431-03-8 ACHE Oryctolagus cuniculus diacetylmonoxime inhibits the reaction [Isoflurophate results in decreased activity of ACHE protein] decreases^activity|decreases^reaction 1276991
44 431-03-8 ACHE Oryctolagus cuniculus diacetylmonoxime inhibits the reaction [Isoflurophate results in decreased activity of ACHE protein] decreases^activity|decreases^reaction 1276991
45 431-03-8 ACTA2 Rattus norvegicus diacetylmonoxime results in decreased expression of ACTA2 decreases^expression 11868461
46 431-03-8 ACTA2 Rattus norvegicus diacetylmonoxime results in decreased expression of ACTA2 decreases^expression 11868461
47 431-03-8 BCHE Cavia porcellus diacetylmonoxime inhibits the reaction [Dichlorvos results in decreased activity of BCHE protein] decreases^activity|decreases^reaction 1276991
48 431-03-8 BCHE Cavia porcellus diacetylmonoxime inhibits the reaction [Dichlorvos results in decreased activity of BCHE protein] decreases^activity|decreases^reaction 1276991
49 431-03-8 BCHE Cavia porcellus diacetylmonoxime inhibits the reaction [Isoflurophate results in decreased activity of BCHE protein] decreases^activity|decreases^reaction 1276991
50 431-03-8 BCHE Cavia porcellus diacetylmonoxime inhibits the reaction [Isoflurophate results in decreased activity of BCHE protein] decreases^activity|decreases^reaction 1276991
51 431-03-8 CASP3 Homo sapiens diacetylmonoxime inhibits the reaction [Demecolcine results in increased activity of CASP3 protein] decreases^reaction|increases^activity 12530016
52 431-03-8 CASP3 Homo sapiens diacetylmonoxime inhibits the reaction [Demecolcine results in increased activity of CASP3 protein] decreases^reaction|increases^activity 12530016
53 431-03-8 CDKN1A Mus musculus diacetylmonoxime results in decreased expression of CDKN1A protein decreases^expression 15252113
54 431-03-8 CDKN1A Mus musculus diacetylmonoxime results in decreased expression of CDKN1A protein decreases^expression 15252113
55 431-03-8 CDKN1B Mus musculus diacetylmonoxime results in increased expression of CDKN1B protein increases^expression 15252113
56 431-03-8 CDKN1B Mus musculus diacetylmonoxime results in increased expression of CDKN1B protein increases^expression 15252113
57 431-03-8 MYOD Mus musculus diacetylmonoxime results in decreased expression of MYOD protein decreases^expression 15252113
58 431-03-8 MYOD Mus musculus diacetylmonoxime results in decreased expression of MYOD protein decreases^expression 15252113
59 431-03-8 MYOG Mus musculus diacetylmonoxime results in decreased expression of MYOG protein decreases^expression 15252113
60 431-03-8 MYOG Mus musculus diacetylmonoxime results in decreased expression of MYOG protein decreases^expression 15252113
61 431-03-8 PAK1 Xenopodinae diacetylmonoxime affects the activity of PAK1 protein affects^activity 14597201
62 431-03-8 PAK1 Xenopodinae diacetylmonoxime affects the activity of PAK1 protein affects^activity 14597201
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 431-03-8 Dimethyldiketone

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures