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3002-24-2

Basic Information
CAS No.: 3002-24-2
Name: 2,4-Hexanedione
Molecular Structure:
Molecular Structure of 3002-24-2 (2,4-Hexanedione)
Formula: C6H10O2
Molecular Weight: 114.14
Synonyms: NSC 88937;Propionylacetone;Acetone, propionyl-;
EINECS: 221-094-1
Density: 0.937 g/cm3
Melting Point: 240-241℃
Boiling Point: 161.225 °C at 760 mmHg
Flash Point: 53.59 °C
Solubility:
Appearance: clear colourless to yellow liquid
Hazard Symbols:
Risk Codes:
Safety:
Transport Information: UN 1224
PSA: 34.14000
LogP: 0.94460
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Chemistry

Molecule structure of 2,4-Hexanedione (CAS NO.3002-24-2):

IUPAC Name: Hexane-2,4-dione 
Molecular Weight: 114.1424 g/mol
Molecular Formula: C6H10O2 
Density: 0.936 g/cm3 
Boiling Point: 161.2 °C at 760 mmHg 
Flash Point: 53.6 °C
Index of Refraction: 1.405
Molar Refractivity: 29.9 cm3
Molar Volume: 121.8 cm3
Surface Tension: 28.3 dyne/cm 
Enthalpy of Vaporization: 39.78 kJ/mol
Vapour Pressure: 2.3 mmHg at 25 °C
XLogP3-AA: 0.3
H-Bond Acceptor: 2
Rotatable Bond Count: 3
Tautomer Count: 8
Exact Mass: 114.06808
MonoIsotopic Mass: 114.06808
Topological Polar Surface Area: 34.1
Heavy Atom Count: 8
Canonical SMILES: CCC(=O)CC(=O)C
InChI: InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3
InChIKey: NDOGLIPWGGRQCO-UHFFFAOYSA-N
EINECS: 221-094-1
Product Categories: Organics

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 221, 1954.

Safety Profile

RIDADR: 1224
HazardClass: 3.2
PackingGroup: III

Specification

 2,4-Hexanedione (CAS NO.3002-24-2) is also named as 4-01-00-03687 (Beilstein Handbook Reference) ; AI3-19251 ; Acetone, propionyl- ; BRN 1071471 ; NSC 88937 ; Propionylacetone . 2,4-Hexanedione (CAS NO.3002-24-2) is clear colourless to yellow liquid.