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Name:	P-Tolualdehyde
CAS No:	104-87-0

PRODUCT DESCRIPTION

【Name】: p-Tolualdehyde

【Iupac name】: 4-methylbenzaldehyde

【CAS Registry number】: 104-87-0

【Synonyms】: 4-Methylbenzaldehyde
4-Toluic aldehyde

【EINECS(EC#)】: 203-246-9

【Molecular Formula】: C8H8O (Products with the same molecular formula)

【Molecular Weight】: 120.15

【Inchi】: InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3

【InChIKey】: FXLOVSHXALFLKQ-UHFFFAOYSA-N

【Canonical SMILES】: CC1=CC=C(C=C1)C=O

【MOL File】
104-87-0.mol

Chemical and Physical Properties

【Appearance】: clear to pale yellow liquid

【Density】: 1.015

【Melting Point】: -6℃

【Boiling Point】: 204-205℃

【Vapour】: 0.263mmHg at 25°C

【Refractive Index】: 1.542-1.548

【Flash Point】: 80℃

【Water】: 0.25 g/L (25℃)

【Solubilities】: Slightly soluble<="" dd="">

<="" dd="">【Color/Form】: <="" dd="">COLORLESS LIQUID

<="" dd="">【Stability】: <="" dd="">Stable under normal temperatures and pressures.

<="" dd="">【HS Code】: <="" dd="">29122900

<="" dd="">【Storage temp】: <="" dd="">Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

<="" dd="">【Spectral properties】: <="" dd="">SADTLER REF NUMBER: 21549 (IR, PRISM); INDEX OF REFRACTION: 1.5454 AT 20 DEG C
MAX ABSORPTION (HEXANE): 251 NM (LOG E= 4.18); 257 NM (LOG E= 4.10); 279 NM (LOG E= 3.08); 284 NM (LOG E= 3.00)
Index of refraction: 1.5454 at 20 deg C
IR: 6182 (Coblentz Society Spectral Collection)
UV: 15952 (Sadtler Research Laboratories Spectral Collection)
1H NMR: 6900 (Sadtler Research Laboratories Spectral Collection)
MASS: 69763 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 4815 (National Bureau of Standards)

<="" dd="">【Computed Properties】: <="" dd="">Molecular Weight:120.14852 [g/mol]
Molecular Formula:C₈H₈O
XLogP3:2.1
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Tautomer Count:4
Exact Mass:120.057515
MonoIsotopic Mass:120.057515
Topological Polar Surface Area:17.1
Heavy Atom Count:9
Formal Charge:0
Complexity:90.7
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 Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1

<="" dd="">

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Safety and Handling

【Hazard Codes】: Xn:Harmful

【Risk Statements】: R22;R36/38

【Safety Statements 】: S26;S37/39

【HazardClass】: 3

【Safety】: A poison by intraperitoneal. Moderately toxic by ingestion and inhalation. A skin irritant. A combustible liquid. When heated to decomposition it emits acrid smoke and irritating vapors.
The Hazard Codes:?? Xn
The Risk Statements information:
26:? Very Toxic by inhalation?
36/37/38:? Irritating to eyes, respiratory system and skin?
36/38:? Irritating to eyes and skin?
The Safety Statements information:
26:? In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
36:? Wear suitable protective clothing?
37/39:? Wear suitable gloves and eye/face protection?

【PackingGroup 】: I; II; III

【Sensitive】: Air Sensitive

【Skin, Eye, and Respiratory Irritations】: The low molecular weight aldehydes, the halogenated aliphatic aldehydes, and the unsaturated aldehydes are particularly irritating. /Aldehydes/

【Transport】: 200kgs

【Formulations/Preparations】: Grades: Technical; Pure.

【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.

【Protective Equipment and Clothing】: The low molecular weight aldehydes, the halogenated aliphatic aldehydes, and the unsaturated aldehydes are particularly irritating. /Aldehydes/

【Specification】: ?p-Tolualdehyde , its cas register number is 104-87-0. It also can be called 4-Methylbenzaldehyde ; 4-Toluylaldehyde ; and Benzaldehyde, 4-methyl- . It is hazardous, so the first aid measures and others should be known. Such as: When on the skin: first, should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly, get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While, it's inhaled: Remove from exposure and move to fresh air immediately. Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product: Wash mouth out with water, and get medical aid immediately. Notes to physician: Treat supportively and symptomatically.
In addition, p-Tolualdehyde (CAS NO.104-87-0) could be stable under normal temperatures and pressures. It is not compatible with strong oxidizing agents, strong reducing agents, strong bases, and you must not take it with incompatible materials. And also prevent it to broken down into hazardous decomposition products: carbon monoxide, carbon dioxide.

【Octanol/Water Partition Coefficient】: log Kow = 2.26 (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.

Use and Manufacturing

【Use and Manufacturing】: Methods of Manufacturing

4-Methylbenzaldehyde is produced industrially by a modified Gattermann-Koch reaction. Toluene is reacted with carbon monoxide in the presence of hydrogen fluoride and tantalum(V) fluoride or hydrogen fluoride and boron trifluoride.
Toluene + dimethylformamide (Vilsmeier reaction)
Toluene + carbon monoxide (Gattermann-Koch reaction)

U.S. Imports

(1979) 8.25X10+5 GRAMS
(1981) 3.60X10+5 GRAMS

U.S. Production

(1979) PROBABLY GREATER THAN 4.54X10+6 GRAMS
(1981) PROBABLY GREATER THAN 4.54X10+6 GRAMS
Production volumes for non-confidential chemicals reported under the Inventory Update Rule. Year Production Range (pounds) 1986 10 thousand - 500 thousand 1990 10 thousand - 500 thousand 1994 10 thousand - 500 thousand 1998 No Reports 2002 10 thousand - 500 thousand

【Usage】: In perfumes, pharmaceutical & dyestuff intermediate, flavoring agent.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】: TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 62(SRC), determined from a water solubility of 2,270 mg/L(2) and a regression-derived equation(3), indicates that 4-methylbenzaldehyde is expected to have high mobility in soil(SRC). Volatilization of 4-methylbenzaldehyde from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.7X10-5 atm-cu m/mole(SRC), derived from its vapor pressure, 0.25 mm Hg(4), and its water solubility(2). 4-Methylbenzaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(4). Based on limited information, 4-methylbenzaldehyde is expected to biodegrade in soil(SRC). A Pseudomonas strain was able to utilize 4-methylbenzaldehyde as the sole carbon source(5); a yeast strain grown with both this compound and either sucrose or pyruvate biodegraded 4-methylbenzaldehyde to the respective aromatic carbinol or alcohol(6).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 62(SRC), determined from a water solubility of 2,270 mg/L(2) and a regression-derived equation(3), indicates that 4-methylbenzaldehyde is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 1.7X10-5 atm-cu m/mole(SRC), derived from its vapor pressure, 0.25 mm Hg(4), and its water solubility(2). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 2.4 and 21 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 8(SRC), from its water solubility(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Based on limited data, biodegradation of 4-methylbenzaldehyde will take place in water(SRC). A Pseudomonas strain was able to utilize 4-methylbenzaldehyde as the sole carbon source(6); a yeast strain grown with both this compound and either sucrose or pyruvate biodegraded 4-methylbenzaldehyde to the respective aromatic carbinol or alcohol(7).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 4-methylbenzaldehyde, which has a vapor pressure of 0.25 mm Hg at 25 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 4-methylbenzaldehyde 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 21 hrs(SRC), calculated from its rate constant of 1.8X10-11 cu cm/molecule-sec at 25 deg C(3). The reactivity of 4-methylbenzaldehyde (1 ppm) with NOx (0.5 ppm) in light was measured in a smog chamber as 1.78 ppb/min(4). 4-Methylbenzaldehyde contains chromophores that absorb at wavelengths >290 nm(5) and therefore may be susceptible to direct photolysis by sunlight(SRC).

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