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431-03-8 molecular structure
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butane-2,3-dione

ChemBase ID: 89667
Molecular Formular: C4H6O2
Molecular Mass: 86.08924
Monoisotopic Mass: 86.03677943
SMILES and InChIs

SMILES:
O=C(C)C(=O)C
Canonical SMILES:
CC(=O)C(=O)C
InChI:
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
InChIKey:
QSJXEFYPDANLFS-UHFFFAOYSA-N

Cite this record

CBID:89667 http://www.chembase.cn/molecule-89667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butane-2,3-dione
IUPAC Traditional name
diacetyl
Synonyms
Biacetyl
Dimethyl diketone
2,3-Diketobutane
Diacetyl
Butane-2,3-dione
Diacetyl
Dimethylglyoxal
biacetyl
2,3-Butanedione
2,3-Butanedione
双乙酰
联乙酰
2,3-丁二酮
2,3-丁烷二酮
CAS Number
431-03-8
EC Number
207-069-8
MDL Number
MFCD00008756
Beilstein Number
605398
Merck Index
142966
PubChem SID
24846980
162076530
24858987
24892076
PubChem CID
650
CHEBI ID
16583
CHEMBL
365809
Chemspider ID
630
KEGG ID
C00741
Unique Ingredient Identifier
K324J5K4HM
Wikipedia Title
Diacetyl

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.977073  H Acceptors
H Donor LogD (pH = 5.5) 0.39549947 
LogD (pH = 7.4) 0.39549947  Log P 0.39549947 
Molar Refractivity 21.5408 cm3 Polarizability 8.28327 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Soluble in 4 parts in water expand Show data source
Apperance
Yellowish green liquid expand Show data source
Melting Point
-2 to -4 °C expand Show data source
-3°C expand Show data source
-4 to -2°C expand Show data source
Boiling Point
87-88°C expand Show data source
88 °C(lit.) expand Show data source
88°C expand Show data source
88 °C expand Show data source
Flash Point
10°C(50°F) expand Show data source
44.6 °F expand Show data source
7 °C expand Show data source
7-10°C expand Show data source
Auto Ignition Point
345 °C expand Show data source
Density
0.981 expand Show data source
0.981 g/mL(lit.) expand Show data source
0.983 expand Show data source
0.985 g/mL at 20 °C expand Show data source
0.990 g/mL at 15 °C expand Show data source
Refractive Index
1.3950 expand Show data source
n20/D 1.394 expand Show data source
n20/D 1.394(lit.) expand Show data source
Vapor Pressure
52.2 mmHg ( 20 °C) expand Show data source
Vapor Density
3 (vs air) expand Show data source
Transition Temperature
solidification point -3-1 °C expand Show data source
Storage Warning
Highly Flammable/Toxic/Harmful/Irritant/Stench/Moisture Sensitive/Air Sensitive/Keep Cold/Store under Argon expand Show data source
RTECS
EK2625000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2346 expand Show data source
UN2346 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-20/22-36/38 expand Show data source
11-20/22-37/38-41 expand Show data source
R10 R22 R36 R37 R38 expand Show data source
Safety Statements
16-26-36/37 expand Show data source
26-39 expand Show data source
S9 S16 S33 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
Harmful, flammable expand Show data source
GHS Hazard statements
H225-H302-H315-H318-H331-H335 expand Show data source
H225-H302-H332-H315-H319 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A expand Show data source
P210-P261-P280-P305 + P351 + P338-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, Heavyweight Gloves, multi-purpose combination respirator cartridge (US), Safety Clothing, type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2346 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... ACHE(43), BCHE(590), CES1(1066) expand Show data source
Purity
≥99.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
puriss. expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3COCOCH3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B85307 external link
Packaging
5, 100, 500 mL in glass bottle
Application
Inactivates aminopeptidase-N.1 Cyclocondensation with amines has been used to form triazine2 and pteridine ring systems.3 Also used as a precursor to α-diones.4
Sigma Aldrich - 31530 external link
Other Notes
Reagent for the specific modification of arginine residues in proteins1,2,3,4

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sensitizer for the photochemical epoxidation of alkenes: J. Am. Chem. Soc., 98, 4193 (1976).
  • • Like 1,2-Cyclohexanedione, A14401, has been used by Ley's group in combination with trimethyl orthoformate and camphorsulfonic acid for the protection of trans-1,2-diols as cyclic diacetals. The method is particularly applicable to the carbohydrate field: Synlett, 793 (1996); J. Chem. Soc., Perkin 1, 2023 (1997). See also 9,10-Phenanthrenequinone, A11762.
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PATENTS

PATENTS

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INTERNET

INTERNET

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