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1423-60-5 molecular structure
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but-3-yn-2-one

ChemBase ID: 9998
Molecular Formular: C4H4O
Molecular Mass: 68.07396
Monoisotopic Mass: 68.02621475
SMILES and InChIs

SMILES:
C#CC(=O)C
Canonical SMILES:
CC(=O)C#C
InChI:
InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3
InChIKey:
XRGPFNGLRSIPSA-UHFFFAOYSA-N

Cite this record

CBID:9998 http://www.chembase.cn/molecule-9998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
but-3-yn-2-one
IUPAC Traditional name
butyn-2-one
Synonyms
1-BUTYN-3-ONE
3-Butyn-2-one
Ethynyl methyl ketone
But-3-yn-2-one 99%
3-Butyn-2-one
3-丁炔-2-酮
CAS Number
1423-60-5
EC Number
215-834-2
MDL Number
MFCD00008775
Beilstein Number
605353
PubChem SID
160973305
24849921
PubChem CID
15018

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.670563  H Acceptors
H Donor LogD (pH = 5.5) 0.51159525 
LogD (pH = 7.4) 0.51159525  Log P 0.51159525 
Molar Refractivity 19.3351 cm3 Polarizability 7.0756 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
84-86°C expand Show data source
84-86°C expand Show data source
85 °C(lit.) expand Show data source
85°C expand Show data source
Flash Point
-1 °C expand Show data source
-1°C expand Show data source
-1°C(30°F) expand Show data source
30.2 °F expand Show data source
Density
0.87 g/mL at 25 °C(lit.) expand Show data source
0.870 expand Show data source
0.878 expand Show data source
Refractive Index
1.4060 expand Show data source
n20/D 1.406(lit.) expand Show data source
Storage Warning
Highly Flammable/Toxic expand Show data source
IRRITANT, TOXIC, FLAMMABLE expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1992 expand Show data source
UN1992 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
3 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
11-28-36/37/38 expand Show data source
11-28-37/38-41 expand Show data source
R:10-22 expand Show data source
Safety Statements
7/9-16-26-36/37/39-45 expand Show data source
9-16-20-23-26-28-36/37/39-45 expand Show data source
S:16-24-36/37/39-45-53 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H300-H315-H319-H335 expand Show data source
H225-H300-H315-H335-H318 expand Show data source
GHS Precautionary statements
P210-P261-P264-P301 + P310-P305 + P351 + P338 expand Show data source
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Personal Protective Equipment
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 1992 3/PG 2 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HC≡CCOCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209631 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 161314 external link
Application
Substrate in a stereoselective, conjugate arylation mediated by gallium(III) chloride leading to (E)-α,β-unsaturated ketones.1
Packaging
2.5, 10 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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