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2,4-Pentanedione sodium derivative

CAT: 0286-P04090Size: 25 gDry Ice: NoHazardous: No
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CAT#:0286-P04090Size:25 g
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CAS Number
15435-71-9
Synonyms
Sodium 2,4-pentanedionate; Acetylacetone sodium derivative
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00078034
Hazard Statement
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
Not D.O.T.-Regulated
Precautions
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.

Chemical Information

2,4-Pentanedione, ion(1-), sodium (1:1)
CAS Number15435-71-9
PubChem CID11040691
IUPAC Namesodium pentane-2,4-dione
Molecular FormulaC5H7NaO2
Molecular Weight122.10
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count8
Formal Charge0
Complexity86
SMILES
CC(=O)[CH-]C(=O)C.[Na+]
InChI
InChI=1S/C5H7O2.Na/c1-4(6)3-5(2)7;/h3H,1-2H3;/q-1;+1
InChIKey
GZIMCZAVKFCITD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Pentanedione, ion(1-), sodium (1:1)
CAS: 15435-71-9
CID: 11040691
Formula: C5H7NaO2
MW: 122.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight122.10
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass122.03437374
Monoisotopic Mass122.03437374
Topological Polar Surface Area34.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity86.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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