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Basic Information
CAS No.: 2497-21-4
Name: 4-Hexen-3-one
Article Data: 46
Molecular Structure:
Molecular Structure of 2497-21-4 (4-Hexen-3-one)
Formula: C6H10O
Molecular Weight: 98.1448
Synonyms: Ethyl 1-propenyl ketone;NSC 245483;
EINECS: 219-681-2
Density: 0.83 g/cm3
Melting Point: -71.05°C (estimate)
Boiling Point: 138.499 °C at 760 mmHg
Flash Point: 34.444 °C
Appearance: Clear colorless to yellow liquid
Hazard Symbols: HarmfulXn
Risk Codes: 10-22-36/37/38
Safety: 16-26-36/37/39
Transport Information: UN 1224 3/PG 3
PSA: 17.07000
LogP: 1.54160
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  • 4-Hexen-3-one, predominantly trans

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Chemistry

Molecular Structure of 4-Hexen-3-one (CAS NO.2497-21-4):

EINECS: 219-681-2
IUPAC Name: (E)-Hex-4-en-3-one 
Molecular Formula: C6H10O
Molecular Weight: 98.143000 g/mol
XLogP3-AA 1.2
H-Bond Donor 0
H-Bond Acceptor 1
Canonical SMILES: CCC(=O)C=CC
Isomeric SMILES: CCC(=O)/C=C/C
InChI: InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+
InChIKey: FEWIGMWODIRUJM-HWKANZROSA-N
Index of Refraction: 1.419
Molar Refractivity: 29.93 cm3
Molar Volume: 118.3 cm3
Surface Tension: 24.4 dyne/cm
Density: 0.829 g/cm3
Flash Point: 36.5 °C
Enthalpy of Vaporization: 37.58 kJ/mol
Boiling Point: 138.5 °C at 760 mmHg
Vapour Pressure: 6.71 mmHg at 25 °C
Water Solubility: 8974 mg/L at 25 °C
Refractive Index: n20/D 1.44(lit.)
Storage Temp.: Flammables area

Toxicity Data With Reference

1.    

orl-mus LD50:780 mg/kg

     DCTODJ    Drug and Chemical Toxicology. 3 (1980),249.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Safety Information of 4-Hexen-3-one (CAS NO.2497-21-4):
Hazard Codes: Xn Harmful
Risk Statements: 10-22-36/37/38
R10:Flammable
R22:Harmful if swallowed
R36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements: 16-26-36/37/39
S16:Keep away from sources of ignition
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection
RIDADR: UN 1224 3/PG 3
WGK Germany: 3
RTECS: MP8659900
HazardClass: 3
PackingGroup III
Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

  4-Hexen-3-one with CAS Registry Number of 2497-21-4 is clear colorless to yellow liquid, also known as  2-Hexen-4-one ; 2-Hexene-4-one ; 4-Hexene-3-one ; FEMA No. 3352 ; NSC 245483 .