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Hexanal(CAS No. 66-25-1)

Hexanal C6H12O (cas 66-25-1) Molecular Structure

66-25-1 Structure

Identification and Related Records

【Name】
Hexanal
【Iupac name】
hexanal
【CAS Registry number】
66-25-1
【Synonyms】
Caproaldehyde
Hexaldehyde
Capronaldehyde~n-Hexyl aldehyde
Capronaldehyde~Hexaldehyde
Natural Hexaldethde
【EINECS(EC#)】
200-624-5
【Molecular Formula】
C6H12O (Products with the same molecular formula)
【Molecular Weight】
100.16
【Inchi】
InChI=1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
【Canonical SMILES】
CCCCCC=O
【MOL File】
66-25-1.mol

Chemical and Physical Properties

【Appearance】
colorless liquid
【Density】
0.815
【Melting Point】
-56℃
【Boiling Point】
130-131℃
【Refractive Index】
1.402-1.407
【Flash Point】
32℃
【Water】
4.8 g/L (20℃)
【Solubilities】
4.8 g/L (20 oC) in water
【Color/Form】
Colorless liquid
【Stability】
Stable. Flammable. Incompatible with oxidizing agents, strong bases, strong reducing agents.
【Storage temp】
2-8°C
【Spectral properties】
MAX ABSORPTION (VAPOR): 184.5 NM; SADTLER REF NUMBER: 342 (IR, PRISM)
Index of refraction: 1.4039 at 20 deg C/D
IR: 15033 (Sadtler Research Laboratories IR Grating Collection)
Raman: 965 (Sadlter Research Laboratories spectral collection)
MASS: 63070 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)
【Computed Properties】
Molecular Weight:100.15888 [g/mol]
Molecular Formula:C6H12O
XLogP3:1.8
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:4
Tautomer Count:2
Exact Mass:100.088815
MonoIsotopic Mass:100.088815
Topological Polar Surface Area:17.1
Heavy Atom Count:7
Formal Charge:0
Complexity:41.4
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:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:19

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R10
【Safety Statements 】
S16;S26;S37/39
【HazardClass】
3
【Hazard Note】
Irritant
【PackingGroup 】
III
【Sensitive】
Air Sensitive
【Skin, Eye, and Respiratory Irritations】
Vapor: irritating to eyes, nose & throat...Liquid: irritating to skin & eyes
【Transport】
UN 1207
【Fire Fighting Procedures】
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 spread fire. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide.
Water may be ineffective.
【Fire Potential】
Dangerous fire hazard when exposed to heat or flame.
【Formulations/Preparations】
Grades or purity: 99+%; commercial
Grades: Technical
【DOT Emergency Guidelines】
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/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 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.
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/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 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/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 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/NOXIOUS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.
/GUIDE 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/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 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/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 regular foam. Large fires: Water spray, fog or regular 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 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/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 130: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE/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】
Hexanal 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.
【Reactivities and Incompatibilities】
...Can react vigorously with oxidizing materials.
【Other Preventative Measures】
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. ... 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.
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.
【Protective Equipment and Clothing】
Vapor: irritating to eyes, nose & throat...Liquid: irritating to skin & eyes
【Octanol/Water Partition Coefficient】
log kow = 1.78
【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.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

Prepared from calcium salt of caproic acid & formic acid.
U.S. Production

Production volumes for non-confidential chemicals reported under the Inventory Update Rule. Year Production Range (pounds) 1986 No Reports 1990 No Reports 1994 10 thousand - 500 thousand 1998 10 thousand - 500 thousand 2002 10 thousand - 500 thousand

Biomedical Effects and Toxicity

【Pharmacological Action】
- Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.
- Pesticides designed to control insects that are harmful to man. The insects may be directly harmful, as those acting as disease vectors, or indirectly harmful, as destroyers of crops, food products, or textile fabrics.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 220(SRC), determined from a log Kow of 1.78(2) and a regression-derived equation(3), indicates that hexaldehyde is expected to have moderate mobility in soil(SRC). Volatilization of hexaldehyde from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 2.13X10-4 atm-cu m/mole(4). Hexaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 11.3 mm Hg(5). According to a fungal growth experiment, hexaldehyde was oxidized but did not support growth(6) which suggests that it may not biodegrade in soil(SRC). However, the straight chain aldehyde structure of hexaldehyde would suggest rapid biodegradation(7).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 220(SRC), determined from a log Kow of 1.78(2) and a regression-derived equation(3), indicates that hexaldehyde is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 2.13X10-4 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 7 hrs and 5 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 5(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Hexaldehyde is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(3). According to a fungal growth experiment, hexaldehyde was oxidized but did not support growth(7) which suggests that it may not biodegrade in water(SRC). However, the straight chain aldehyde structure of hexaldehyde would suggest rapid biodegradation(8).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), hexaldehyde, which has a vapor pressure of 11.3 mm Hg at 25 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase hexaldehyde 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 12 and 14 hrs(SRC), calculated from rate constants of 3.17X10-11 cu cm/molecule-sec at 23 deg C(3) and 2.79X10-11 cu cm/molecule-sec at 25 deg C(4). The rate constant for the vapor-phase reaction of hexaldehyde with nitrate radical has been experimentally determined to be 1.64X10-14 cu cm/sec(4) and 1.28X10-14 cu cm/sec(5). These correspond to atmospheric half-lives of about 49 and 63 hrs at a concentration of 2.4X10+8 nitrate radicals per cu cm(6). Hexaldehyde does not contain chromophores that absorb at wavelengths >290 nm(7) and therefore may not be susceptible to direct photolysis by sunlight(SRC).

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