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2-Undecanone

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2-Undecanone

EINECS 203-937-5
CAS No. 112-12-9 Density 0.821 g/cm3
PSA 17.07000 LogP 3.71610
Solubility Insoluble in water Melting Point 11-13 °C(lit.)
Formula C11H22O Boiling Point 230.8 °C at 760 mmHg
Molecular Weight 170.295 Flash Point 88.9 °C
Transport Information UN 3082 Appearance colorless to pale yellow liquid
Safety 23-24/25-61 Risk Codes 51/53
Molecular Structure Molecular Structure of 112-12-9 (2-Undecanone) Hazard Symbols DangerousN
Synonyms

2-Hendecanone;BioUD;BioUD 30;BioUD 8;Methyl n-nonyl ketone;Methyl nonyl ketone;NSC 4028;Nonyl methyl ketone;Methyl Nonyl Ketone, 2-Hendecanone;

Article Data 177

2-Undecanone Chemical Properties

IUPAC Name: Undecan-2-one
Synonyms of 2-Undecanone (CAS NO.112-12-9): 2-Hendecanone ; 2-Oxoundecane ; Ketone, methyl nonyl ; Methyl n-nonyl ketone ; Methyl nonyl ketone
CAS NO: 112-12-9
The Molecular formula: C11H22O
The Molecular Weight: 170.29
Molecular Structure :
EINECS: 203-937-5 
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 8
Polar Surface Area: 17.07 Å2
Index of Refraction: 1.425 
Molar Refractivity: 53.04 cm3 
Molar Volume: 207.2 cm
Surface Tension: 27.5 dyne/cm 
Density: 0.821 g/cm3 
Boiling Point: 230.8 °C at 760 mmHg 
Flash Point: 88.9 °C 
Melting Point: 11-13 °C(lit.)
Enthalpy of Vaporization: 44.84 kJ/mol 
Vapour Pressure: 0.0978 mmHg at 25°C 
Water Solubility: Insoluble
Appearance: colourless liquid
Stability: Stable. Combustible. Incompatible with strong oxidizing agents, strong bases. 
SMILES: O=C(CCCCCCCCC)C
InChI: InChI=1/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
InChIKey: KYWIYKKSMDLRDC-UHFFFAOYAV
Std. InChI: InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
Std. InChIKey: KYWIYKKSMDLRDC-UHFFFAOYSA-N

2-Undecanone Uses

 2-Undecanone (CAS NO.112-12-9) is used in the perfumery and flavoring industries. It has strong odor , thus it is primarily used as an insect repellent or animal repellent. Research has shown that it may be useful as a mosquito repellent, as effective as, or even more effective than, DEET.

2-Undecanone Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 3880mg/kg (3880mg/kg)   Acta Pharmaceutica Jugoslavica. Vol. 12, Pg. 79, 1962.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 869, 1975.
rat LD50 oral 5gm/kg (5000mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C201, 1991.

2-Undecanone Consensus Reports

Reported in EPA TSCA Inventory.

2-Undecanone Safety Profile

Safety Information about 2-Undecanone (CAS NO.112-12-9):
Hazard Codes: DangerousN
Risk Statements: 51/53 
R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 23-24/25-61 
S23: Do not breathe vapour. 
S24/25:  Avoid contact with skin and eyes. 
S61: Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN3082
WGK Germany: 2
RTECS: YQ2820000
HazardClass: 9
PackingGroup: III
HS Code: 29141990
Moderately toxic by ingestion. Combustible when exposed to heat or flame; can react with oxidizing materials. To fight fire, use CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.

2-Undecanone Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

2-Undecanone Specification

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Will burn if involved in a fire.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. 
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed.

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