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Butyrone

CAT: 0286-B31570-01Size: 100 gDry Ice: NoHazardous: Yes
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CAT#:0286-B31570-01Size:100 g
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CAS Number
123-19-3
Synonyms
Dipropyl ketone; 4-Heptanone
UN Code
UN2710
Pictogram
02 - Flammable; 07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00009403
Hazard Statement
H226 Flammable liquid and vapor; H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Dipropyl Ketone
DOT Classification
Class 3
Packaging Group
PGIII
Precautions
P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking; P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; 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

4-Heptanone

4-heptanone is a dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group. It has a role as a biomarker, a human xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It derives from a hydride of a heptane.

CAS Number123-19-3
PubChem CID31246
IUPAC Nameheptan-4-one
Molecular FormulaC7H14O
Molecular Weight114.19
XLogP1.6
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count8
Formal Charge0
Complexity58
SMILES
CCCC(=O)CCC
InChI
InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
InChIKey
HCFAJYNVAYBARA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Heptanone
CAS: 123-19-3
CID: 31246
Formula: C7H14O
MW: 114.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight114.19
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass114.104465066
Monoisotopic Mass114.104465066
Topological Polar Surface Area17.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity58.8
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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