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Undecane(CAS No. 1120-21-4)

Undecane C11H24 (cas 1120-21-4) Molecular Structure

1120-21-4 Structure

Identification and Related Records

【Name】
Undecane
【CAS Registry number】
1120-21-4
【Synonyms】
Halpaclean
Hendecane
Nikko Elace
n-Undecane
【EINECS(EC#)】
214-300-6
【Molecular Formula】
C11H24 (Products with the same molecular formula)
【Molecular Weight】
156.31
【Inchi】
InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
【InChIKey】
RSJKGSCJYJTIGS-UHFFFAOYSA-N
【Canonical SMILES】
CCCCCCCCCCC
【MOL File】
1120-21-4.mol

Chemical and Physical Properties

【Appearance】
colourless liquid
【Density】
0.74
【Melting Point】
-26℃
【Boiling Point】
196℃
【Vapour】
0.564mmHg at 25°C
【Refractive Index】
1.416-1.418
【Flash Point】
60℃
【Water】
IMMISCIBLE
【Solubilities】
IMMISCIBLE
【Color/Form】
Colorless liquid
【Stability】
No data.
【HS Code】
29011090
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Spectral properties】
Index of refraction: 1.4398 @ 20 deg C/D
IR: 7955 (Coblentz Society Spectral Collection)
NMR: 428 (Johnson and Jankowski, Carbon-13 NMR Spectra, John Wiley & Sons, New York)
MASS: 5263 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 1656 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
Raman: 267 (American Petroleum Institute spectral collection)
【Computed Properties】
Molecular Weight:156.30826 [g/mol]
Molecular Formula:C11H24
XLogP3:5.6
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:8
Exact Mass:156.187801
MonoIsotopic Mass:156.187801
Topological Polar Surface Area:0
Heavy Atom Count:11
Formal Charge:0
Complexity:49.1
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Hydrophobe Count:2
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:107

Safety and Handling

【Hazard Codes】
Xn: Harmful;
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【HazardClass】
3
【Safety】

Moderately toxic by intravenous route. Flammable liquid when exposed to heat, sparks, flame, or oxidizers. To fight fire, use foam, mist, dry chemical. Emitted from modern building materials ( CENEAR    Chemical and Engineering News. 69 (1991),22. ). When heated to decomposition it emits acrid smoke and irritating fumes. See also ALKANES.
Hazard Codes: HarmfulXn
Risk Statements: 36/37/38-65
R36/37/38:Irritating to eyes, respiratory system and skin. 
R65:Harmful: may cause lung damage if swallowed.
Safety Statements: 26-36-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing. 
S24/25:Avoid contact with skin and eyes.
RIDADR: UN 2330 3/PG 3
WGK Germany: 3
RTECS: YQ1525000
HazardClass: 3
PackingGroup: III
HS Code: 29011090

【PackingGroup 】
III
【Skin, Eye, and Respiratory Irritations】
Exposure to undecane during industrial use causes eye and skin irritation. It is irritating to mucous membranes and the upper respiratory tract.
【Transport】
UN 2330
【Fire Fighting Procedures】
To fight fire, use foam, mist, dry chemical.
If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped or safely confined. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide. Keep run-off water out of sewers and water sources.
【Fire Potential】
Flammable liquid when exposed to heat, sparks, flame, or oxidizers.
【Formulations/Preparations】
GRADES: 95%; 99%; RESEARCH.
【DOT Emergency Guidelines】
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. Substances may be transported hot.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Health: Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Evacuation: Large spill: Consider initial downwind evacuation for at least 300 meters (1000 feet). Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Fire: Caution: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. CAUTION: For mixture containing a high percentage of an alcohol or polar solvent, alcohol-resistant foam may be more effective. Small fires: Dry chemical, CO2, water spray or regular foam. Large fires: Water spray, fog or regular foam. Use water spray or fog; do not use straight streams. Move containers from fire area if you can do it without risk. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean non-sparking tools to collect absorbed material. Large spills: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor; but may not prevent ignition in closed spaces.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. Wash skin with soap and water. Keep victim warm and quiet. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.
【Other Preventative Measures】
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Attempt to stop leak if without undue personnel hazard. Use water spray to knock-down vapors.
Personnel protection: Avoid breathing vapors. Keep upwind. Avoid bodily contact with the material. ... Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water. ... If contact with the material anticipated, wear appropriate chemical protective clothing.
【Protective Equipment and Clothing】
Exposure to undecane during industrial use causes eye and skin irritation. It is irritating to mucous membranes and the upper respiratory tract.
【Specification】

 Undecane , with CAS number of 1120-21-4, can be called Hendecane ; n-Undecane ; Nikko Elace ; Halpaclean. It is a colourless liquid. Undecane may be incompatible with strong oxidizing agents like nitric acid. Charring of the hydrocarbon may occur followed by ignition of unreacted hydrocarbon and other nearby combustibles. In other settings, aliphatic saturated hydrocarbons are mostly unreactive. They are not affected by aqueous solutions of acids, alkalis, most oxidizing agents, and most reducing agents. If contacting with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. Undecane (CAS NO.1120-21-4) is used as a mild sex attractant for various types of moths and cockroaches.

【Report】

Reported in EPA TSCA Inventory.

【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

Isolation of n-paraffins (C9-C17) from kerosene and gas oil fractions of crude oil by selective adsorption with molecular sieves or adduction with urea followed by fractional distillation to produce the desired mixture of n-paraffins.
U.S. Production

(1977) AT LEAST 2.27X10+10 GRAMS
(1981) 3.16X10+11 G (TOTAL, N-PARAFFINS)
【Usage】
Petroleum research, organic synthesis, distillation chaser.
【Sampling Procedures】
/Alkanes are collected/ on charcoal for carbon disulfide elution ... /Decane, undecane, and dodecane (C10-C12)/

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】
Absorption of undecane occurs mainly by inhalation.
... Male rats were exposed by inhalation to 0, 400 (2.29 mg/1), or 800 p.p.m. (4.58 mg/l) of dearomatised white spirit, 6 hr/day, 5 days/week up to 3 weeks. Five rats from each group were sacrificed immediately after the exposure for 1, 2, or 3 weeks and 2, 4, 6, or 24 hr after the end of 3 weeks' exposure. After 3 weeks of exposure the concentration of total white spirit was 1.5 and 5.6 mg/kg in blood; 7.1 and 17.1 mg/kg in brain; 432 and 1452 mg/kg in fat tissue at the exposure levels of 400 and 800 p.p.m., respectively. The concentrations of n-nonane, n-decane, n-undecane, and total white spirit in blood and brain were not affected by the duration of exposure. Two hours after the end of exposure the n-decane concentration decreased to about 25% in blood and 50% in brain. A similar pattern of elimination was also observed for n-nonane, n-undecane and total white spirit in blood and brain. In fat tissue the concentrations of n-nonane, n-decane, n-undecane, and total white spirit increased during the 3 weeks of exposure. The time to reach steady-state concentrations is longer than 3 weeks. After the 3 weeks' exposure the fat tissue concentration of n-nonane, n-decane, n-undecane, and total white spirit decreased very slowly compared with the rate of decrease in blood and brain suggesting that long-lasting redistribution from fat to brain may occur... [L?f A et al; Pharmacol Toxicol 85 (2): 92-7 (1999)] PubMed Abstract
Inhaled undecane is rapidly distributed from the blood to different organs and tissues, expecially those with high lipid content. The concns of undecane in the brains and blood of rats exposed at 100 ppm, 12 hr/day for 3 days were 47.7 and 13.7 umol/kg. [Eide I; Ann Occup Hyg 34(2): 149-157 (1990)] PubMed Abstract

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 24,00(SRC), determined from a water solubility of 0.44 mg/l(2) and a regression-derived equation(3), indicates that n-undecane is expected to be immobile in soil(SRC). Volatilization of n-undecane from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.9 atm-cu m/mole(SRC), derived from its vapor pressure, 0.412 mm Hg(4), and water solubility, 0.44 mg/l(2). n-Undecane is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.412 mm Hg(4). In a study of soil spiked with JP-4 jet fuel, the concentration of n-undecane on day 1, 5, 10 and 15 was determined to be 0.108, 0.018, 0.012, and 0.011 ug/l in untreated and 0.102, 0.018, 0.010, and 0.006 ug/l in sterile soil; it was concluded that biodegradation contributed to the removal of the higher molecular weight fraction of jet fuel from soil(5).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 24,000(SRC), determined from a water solubility of 0.044 mg/l(2) and a regression-derived equation(3), indicates that n-undecane is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a estimated Henry's Law constant of 1.9 atm-cu m/mole(SRC), derived from its vapor pressure, 0.412 mm Hg(4), and water solubility, 0.044 mg/l(2). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 4 hrs and 5 days, respectively(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 157 days if adsorption is considered(5). According to a classification scheme(6), an estimated BCF of 3,600(SRC), from its log water solubility of -1.36(2) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is very high(SRC). However, measured BCF values of 6.8-20.4 and 52 obtained from structurally related n-pentadecane in carp and 8 weeks exposures(8), and for n-dodecane in golden olfe and 3 day exposures(9), respectively, intimate a lower potential for n-undecane to bioconcentrate in aquatic organisms. n-Undecane is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(3). Loss of 15 and 50% of n-undecane was observed within 5 and 15 days, respectively, from crude oil added to a seawater solution collected at Fukae of Kobe harbor, Japan(10). Bacteria from Colgate Creek, MD sediment cultured in water were able to utilize 10-30% of the n-undecane from a petroleum hydrocarbon mixture after 28 days incubation(11).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-undecane, which has a vapor pressure of 0.412 mm Hg at 25 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase n-unedecane is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 30 hrs(SRC), calculated from its rate constant of 1.32X10-11 cu cm/molecule-sec at 25 deg C(3). Based on data for n-hexane and iso-octane, n-undecane is not expected to directly photolyze due to a lack of absorption in the environmental UV spectrum (>290 nm)(4).

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