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3-Hexyn-2-one 97%

CAT: 0286-H06730-02Size: 50 gDry Ice: NoHazardous: Yes
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CAT#:0286-H06730-02Size:50 g
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CAS Number
1679-36-3
Synonyms
1-Butynyl methyl ketone
UN Code
UN1992
Pictogram
02 - Flammable; 06 - Acute Toxicity
UDF Signal Word
Danger
MDL Number
MFCD00041627
Hazard Statement
H225 Highly flammable liquid and vapor; H301 Toxic if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H331 Toxic if inhaled; H335 May cause respiratory irritation.
DOT Name
Flammable Liquids, Toxic, N.O.S.
DOT Classification
Class 3, 6.1
Packaging Group
PGIII
Precautions
P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking; P240 Ground/bond container and receiving equipment; P260 Do not breathe dust/fume/gas/mist/vapors/spray; P271 Use only outdoors or in a well-ventilated area; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention; P403+P235 Store in a well-ventilated place. Keep cool.

Chemical Information

3-Hexyn-2-one
CAS Number1679-36-3
PubChem CID137151
IUPAC Namehex-3-yn-2-one
Molecular FormulaC6H8O
Molecular Weight96.13
XLogP1.4
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count7
Formal Charge0
Complexity122
SMILES
CCC#CC(=O)C
InChI
InChI=1S/C6H8O/c1-3-4-5-6(2)7/h3H2,1-2H3
InChIKey
LTAPKZGQTMVYMX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Hexyn-2-one
CAS: 1679-36-3
CID: 137151
Formula: C6H8O
MW: 96.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight96.13
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass96.057514874
Monoisotopic Mass96.057514874
Topological Polar Surface Area17.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity122
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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