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Methyl neopentyl ketone

CAT: 0286-M22630Size: 5 gDry Ice: NoHazardous: Yes
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CAT#:0286-M22630Size:5 g
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CAS Number
590-50-1
Synonyms
4,4-Diemthyl-2-pentanone
UN Code
UN1224
Pictogram
02 - Flammable; 07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00008854
Hazard Statement
H225 Highly 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.
DOT Name
Ketones, Liquid, N.O.S.
DOT Classification
Class 3
Packaging Group
PGII
Precautions
P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking; P240 Ground/bond container and receiving equipment; P241 Use explosion-proof electrical/ventilating/lighting/[ ]/equipment; P242 Use only non-sparking tools; P243 Take precautionary measures against static discharge; 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.

Chemical Information

4,4-Dimethyl-2-pentanone
CAS Number590-50-1
PubChem CID11546
IUPAC Name4,4-dimethylpentan-2-one
Molecular FormulaC7H14O
Molecular Weight114.19
XLogP1.6
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count8
Formal Charge0
Complexity87
SMILES
CC(=O)CC(C)(C)C
InChI
InChI=1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3
InChIKey
AZASWMGVGQEVCS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,4-Dimethyl-2-pentanone
CAS: 590-50-1
CID: 11546
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 Count2
Exact Mass114.104465066
Monoisotopic Mass114.104465066
Topological Polar Surface Area17.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity87.1
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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