Valeraldehyde(CAS No. 110-62-3)

Valeraldehyde C5H10O (cas 110-62-3) Molecular Structure

110-62-3 Structure

Identification and Related Records

【Name】
Valeraldehyde
【CAS Registry number】
110-62-3
【Synonyms】
Pentanal
n-Valeraldehyde
Valeric aldehyde
Valeral
Natural Valeraldehyde
【EINECS(EC#)】
203-784-4
【Molecular Formula】
C5H10O (Products with the same molecular formula)
【Molecular Weight】
86.13
【Inchi】
InChI=1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
【InChIKey】
HGBOYTHUEUWSSQ-UHFFFAOYSA-N
【Canonical SMILES】
CCCCC=O
【MOL File】
110-62-3.mol

Chemical and Physical Properties

【Appearance】
colorless liquid
【Density】
0.807
【Melting Point】
-92℃
【Boiling Point】
103℃
【Vapour】
31.8mmHg at 25°C
【Refractive Index】
1.39-1.395
【Flash Point】
12℃
【Water】
14 g/L (20℃)
【Solubilities】
slightly soluble in water, soluble in ethanol and ether. 14 g/L (20 ºC) in water
【Color/Form】
Liquid
Colorless liquid
【Stability】
Stable. Highly flammable. Incompatible with strong oxidizing agents, acids, strong alkalies, strong reducing agents.
【HS Code】
29121900
【Storage temp】
0-6°C
【Spectral properties】
MAX ABSORPTION (GAS): 178 NM, 182 NM, 184 NM
SADTLER REFERENCE NUMBER: 9199 (IR, PRISM)
Index of refraction = 1.3944 at 20 deg C/D
IR: 9490 (Sadtler Research Laboratories Prism Collection)
Raman: 147 (Sadtler Research Laboratories Spectral Collection)
1H NMR: 17142 (Sadtler Research Laboratories Spectral Collection)
MASS: 19413 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 406 Atlas of Mass Spectral Data, John Wiley & Sons, New York)
Index of refraction = 1.3942 at 20 deg C
【Computed Properties】
Molecular Weight:86.1323 [g/mol]
Molecular Formula:C5H10O
XLogP3-AA:1.1
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:3
Tautomer Count:2
Exact Mass:86.073165
MonoIsotopic Mass:86.073165
Topological Polar Surface Area:17.1
Heavy Atom Count:6
Formal Charge:0
Complexity:32.9
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 Acceptor Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.4
CID Conformer Count:25

Safety and Handling

【Hazard Codes】
F:Flammable;Xi:Irritant;
【Risk Statements】
R11;R36/37/38
【Safety Statements 】
S16;S26;S37/39
【HazardClass】
3
【Hazard Note】
Irritant/Flammable/Air Sensitive
【PackingGroup 】
II
【Sensitive】
Air Sensitive
【Skin, Eye, and Respiratory Irritations】
Vapor may irritate eyes.
Valeraldehyde can affect you when breathed in. Contact can severely irritate the eyes, skin, nose and throat. ...
【Cleanup Methods】
Absorb the spills with rags or other available absorbing materials. Evaporate in a hood and dispose by burning the rag or the absorbing materials.
【Transport】
UN 2058
【Fire Fighting Procedures】
Foam, dry chemical, or carbon dioxide. Water may be ineffective.
【Fire Potential】
A very dangerous fire hazard when exposed to heat or flame.
【DOT Emergency Guidelines】
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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 confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with "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.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Fire: Caution: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. Small fires: Dry chemical, CO2, water spray or alcohol-resistant foam. Do not use dry chemical extinguishers to control fires involving nitromethane or nitroethane. Large fires: Water spray, fog or alcohol-resistant foam. 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 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.
【Exposure Standards and Regulations】
Pentanal is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.
【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.
The worker should immediately wash the skin when it becomes contaminated.
Work clothing that becomes wet should be immediately removed due to its flammability hazard (i.e., for liquids with a flash point
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
SRP: Wastewater from contaminant suppression, cleaning of protective clothing/equipment, or contaminated sites should be contained and evaluated for subject chemical or decomposition product concentrations. Concentrations shall be lower than applicable environmental discharge or disposal criteria. Alternatively, pretreatment and/or discharge to a POTW is acceptable only after review by the governing authority. Due consideration shall be given to remediation worker exposure (inhalation, dermal and ingestion) as well as fate during treatment, transfer and disposal. If it is not practicable to manage the chemical in this fashion, it must meet Hazardous Material Criteria for disposal.
【Protective Equipment and Clothing】
Goggles or face shield; rubber gloves and boots.
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
Eyewash fountains should be provided in areas where there is any possbility that workers could be exposed to the substance; this is irrespective of the recommendation involving the wearing of eye protection.
Facilities for quickly drenching the body should be provided within the immediate work area for emergency use where there is a possibility of exposure. [Note: It is intended that these facilities provide a sufficient quantity or flow of water to quickly remove the substance from any body areas likely to be exposed. The actual determination of what constitutes an adequate quick drench facility depends on the specific circumstances. In certain instances, a deluge shower should be readily available, whereas in others, the availability of water from a sink or hose could be considered adequate.]
【Octanol/Water Partition Coefficient】
log Kow = 1.31 (est)
【Disposal Methods】
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
Dissolve in a combustible solvent, thence spray the solvent into the furnace with afterburner.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

CATALYTIC DEHYDROGENATION OF N-PENTANOL IN THE PRESENCE OF A COPPER OR A COPPER-CHROMITE CATALYST AT HIGH TEMPERATURES
By distillation of calcium valerate & calcium formate; by reduction of n-valeric acid.
Oxidation of amyl alcohol; also by the OXO process
... Hydroformylation of butene
Preparation: ...Olsen, US 2548171 (1951 to GAF)
U.S. Production

(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS
(1976) PROBABLY GREATER THAN 2.27X10+6 GRAMS
Pentanal is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).
Production volumes for non-confidential chemicals reported under the Inventory Update Rule. Year Production Range (pounds) 1986 >50 million - 100 million 1990 >50 million - 100 million 1994 >10 million - 50 million 1998 >50 million - 100 million 2002 >50 million - 100 million
【Usage】
In flavoring compounds, resin chemistry, & rubber accelerators.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 25(SRC), determined from a water solubility of 1.17X10+4 mg/L(2) and a regression-derived equation(3), indicates that pentanal is expected to have very high mobility in soil(SRC). Volatilization of pentanal from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 1.47X10-4 atm-cu m/mole(4). Pentanal is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure of 26 mm Hg(5). In activated sludge from waste treatment plants in operation, pentanal had a theoretical oxygen demand of 17.8% after 24 hrs(6), suggesting that biodegradation may be an important fate process in soil(SRC).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 25(SRC), determined from a water solubility of 1.17X10+4 mg/L(2) and a regression-derived equation(3), indicates that pentanal is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 1.47X10-4 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 8 hours and 5 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 3(SRC), from its water solubility(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is low(SRC). In activated sludge from waste treatment plants in operation, pentanal had a theoretical oxygen demand of 17.8% after 24 hrs(6), suggesting biodegradation is an important environmental fate process in water(SRC). Pentanal is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(3).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), pentanal, which has a vapor pressure of 26 mm Hg at 20 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase pentanal is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-lives for this reaction in air are estimated to be 14.6 and 13.5 hours(SRC), calculated from rate constants of 2.63X10-11(3) and 2.85X10-11(4) cu cm/molecule-sec at 25 deg C, respectively. Vapor-phase pentanal is also degraded in the atmosphere by reaction with photochemically-produced nitrate radicals; the half-life for this reaction in air is estimated to be 49 hours(SRC), calculated from rate constant of 1.65X10-14 cu cm/sec(3). Pentanal contains chromophores that absorb at wavelengths >290 nm(5) and will undergo photodegradation to form propene, vinyl alcohol and ethanal(6).

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