Related Searches: Propylparaben, sodium propylparaben

Propylparaben(CAS No. 94-13-3)

Propylparaben C10H12O3 (cas 94-13-3) Molecular Structure

94-13-3 Structure

Identification and Related Records

【Name】
Propylparaben
【CAS Registry number】
94-13-3
【Synonyms】
Propyl p-Hydroxybenzoate (Propylparaben)
Propyl Hydroxy Benzoate
Propyl 4-hydroxybenzoate sodium salt
Propyl chemsept
ethyl paraben sodium
Propylparasept
Nipasol
EPA Pesticide Chemical Code 061204
Benzoic acid,4-hydroxy-,esters,propyl ester
Tegosept P
Chemocide pk
Propyl paraben
Propagin
Nipazol
p-Hydroxybenzoic acid propyl ester
Propylparaben (NF)
4-Hydroxybenzoic acid, propyl ester, sodium salt
Propylparaben [USAN]
Propyl butex
Natrium propyl 4-hydroxybenzoat
p-Hydroxybenzoic propyl ester
Nipagin P
Protaben P
Sodium propylparaben
Propyl parahydroxybenzoate
p-Hydroxypropyl benzoate
4-Hydroxybenzoic acid, propyl ester
Propyl parahydroxybenzoate (JP14)
Sodium 4-propoxycarbonylphenoxide
EPA Pesticide Chemical Code 061203
Betacide P
4-Hydroxybenzoic acid propyl ester
Propyl chemosept
Aseptoform P
【EINECS(EC#)】
202-307-7
【Molecular Formula】
C10H12O3 (Products with the same molecular formula)
【Molecular Weight】
180.2
【Inchi】
InChI=1/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
【InChIKey】
QELSKZZBTMNZEB-UHFFFAOYSA-N
【Canonical SMILES】
CCCOC(=O)C1=CC=C(C=C1)O
【MOL File】
94-13-3.mol

Chemical and Physical Properties

【Appearance】
white crystalline powder
【Density】
1.134 g/cm3
【Melting Point】
95-99℃
【Boiling Point】
133℃
【Refractive Index】
1.5050
【Flash Point】
124.6 °C
【Water】
<0.1 g/100 mL at 12 ºC
【Solubilities】
<0.1 g/100 mL at 12 oC
【Color/Form】
White crystals
Prisms from ether
【Stability】
Stable. Incompatible with strong oxidizing agents, strong bases.
【HS Code】
29182930
【Storage temp】
0-6°C
【Spectral properties】
MAX ABSORPTION (ALC): 257 NM (LOG E= 3.21); SADTLER REFERENCE NUMBER: 18051 (IR, PRISM); 371 (IR, GRATING)
Index of refraction: 1.5050 at 102 deg C/D
MASS: 22198 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version); 196 (Aldermaston, Eight Peak Index of Mass Spectra, UK)
IR: 1579 (Coblentz Society Spectral Collection)
UV: 971 (Sadtler Research Laboratories Spectral Collection)
NMR: 1213 (Sadtler Research Laboratories Spectral Collection)
【Computed Properties】
Molecular Weight:180.20048 [g/mol]
Molecular Formula:C10H12O3
XLogP3:3
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:4
Tautomer Count:4
Exact Mass:180.078644
MonoIsotopic Mass:180.078644
Topological Polar Surface Area:46.5
Heavy Atom Count:13
Formal Charge:0
Complexity:160
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 Donor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:24

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【Safety】

Poison by intraperitoneal route. Moderately toxic by subcutaneous route. Mildly toxic by ingestion. An allergen. When heated to decomposition it emits acrid smoke and fumes.
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.??
Safety Statements: 26-24/25-36
26:? In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
24/25:? Avoid contact with skin and eyes?
36:? Wear suitable protective clothing??
WGK Germany: 1
RTECS: DH2800000
HS Code: 29182930

【PackingGroup 】
Z01
【Skin, Eye, and Respiratory Irritations】
... AS SATURATED AQUEOUS SOLN HAS BEEN NOTED TO BE MODERATELY IRRITATING TO THE EYE.
【Transport】
无资料?
【Formulations/Preparations】
USEPA/OPP Pesticide Code 061203; Trade Names: Propyl chemsept, Chemacide PK.
Grade: United States Pharmacopeia, "Food Chemical Codex"
Trade Names: Aseptoform P, Betacide P, Betacine P, Bonomold OP, Chemacide pk, Chemocide pk, Nipagin P, Nipasol, Nipasol M, Nipasol P, Nipazol, Paraben, Parasept, Paseptol, Preserval P, Propagin, Propyl aseptoform, Propyl butex, Propyl chemosept, Propyl chemsept, Propyl parasept, Protaben P, Pulvis conservans, Solbrol P, and Tegosept P.
【Exposure Standards and Regulations】
Propylparaben 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】
Since these mixtures are very alkaline, they should be handled carefully in accordance with standard procedure for such a product. /Parabens salts/
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】
... AS SATURATED AQUEOUS SOLN HAS BEEN NOTED TO BE MODERATELY IRRITATING TO THE EYE.
【Specification】

?Propylparaben , its cas register number is 94-13-3. It also can be called Propyl paraben ; Propyl p-hydroxybenzoate ; Propyl 4-hydroxybenzoate ; Propyl Butex ; Propyl Chemosept ; 4-Hydroxybenzoic acid propyl ester ; and p-Hydroxybenzoic acid propyl ester . 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, Propylparaben (CAS NO.94-13-3) is not compatible with strong oxidizing agents, 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 = 3.04
【Report】

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

【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

It is produced by the n-propanol esterification of p-hydroxybenzoic acid in the presence of sulfuric acid, with subsequent distillation.
It is produced by the n-propanol esterification of p-hydroxybenzoic acid in the presence of sulfuric acid, with subsequent distillation.
Parabens are prepared by esterifying PHBA /parahydroxybenzoic acid/ with the corresponding alcohol in the presence of an acid catalyst, such as sulfuric acid, and an excess of the specific alcohol. The acid is then neutralized with caustic soda, and the product is crystallized by cooling, centrifuged, washed, dried under vacuum, milled, and blended. /Parabens/
U.S. Production

(1972) 1.78X10+8 GRAMS
(1975) GREATER THAN 1.36X10+6 GRAMS (EST)
Production volumes for non-confidential chemicals reported under the Inventory Update Rule. Year Production Range (pounds) 1986 10 thousand - 500 thousand 1990 >500 thousand - 1 million 1994 >500 thousand - 1 million 1998 10 thousand - 500 thousand 2002 10 thousand - 500 thousand
【Usage】

Pharmaceutic aid (antifungal), preservative in foods.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Substances added to pharmaceutical preparations to protect them from chemical change or microbial action. They include ANTI-BACTERIAL AGENTS and antioxidants.
【Therapeutic Uses】
/EXPTL THER/ /The authors/ studied the prophylactic effect of propylparaben on alveolitis sicca dolorosa (ASD). Each of 45 patients received three tablets containing 33 mg Propylparaben or a placebo in the socket immediately after removal of a mandibular third molar. None of the patients receiving propylparaben developed ASD, whereas 24 percent of the placebo group did. The prophylatic effect of propylparaben was highly significant, and no side effects to treatment were reported.
【Biomedical Effects and Toxicity】
By the oral route, parabens are rapidly absorbed, metabolized, and excreted. The metabolic reactions and conversions in mammals vary with the chain length of the ester, the animal species, route of administration, and quantity tested. The metabolism of parabens in humans appears to be most closely related to that of dogs. The rate of metabolite excretion appears to decrease with increasing molecular weight of the ester. /Parabens/
After propyl paraben is intravenously infused into the dog, unhydrolyzed propyl paraben is found only in the brain. In liver, kidney, and muscle, it is immediately hydrolyzed to p-hydroxybenzoic acid. Six hours after oral administration of 1.0 g/kg to dogs, the peak plasma concentration of free and total propyl paraben (205 and 370 ug/cu cm) is reached. After 48 hr, all propyl paraben is eliminated.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
The rate constant for the vapor-phase reaction of propylparaben with photochemically-produced hydroxyl radicals has been estimated as 1.4X10-11 cu cm/molecule-sec at 25 deg C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 11 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). A base-catalyzed second-order hydrolysis rate constant of 5.1X10-3 L/mole-sec(SRC) was estimated using a structure estimation method(2); this corresponds to half-lives of 4.3 and 43 years at pH values of 8 and 7, respectively(2). Hydrolysis half-lives of 73.8 hrs, 16.0 hrs and 1.91 hrs in phosphate-buffered solution were observed at pH levels of 5.89, 6.58 and 7.75, respectively, at 130.5 deg C(3). Hydrolysis half-lives of 81.3 hrs, 45.3 min, 41.3 min and 16.7 min in borate-buffered solution were also observed at pH levels of 7.93, 8.31, 8.60 and 8.79, respectively, at the same temperature(3). Based on this data, propylparaben is not expected to hydrolyze readily under environmental conditions(SRC). Propylparaben contains chromophores that absorb at wavelengths >290 nm and therefore may be susceptible to direct photolysis by sunlight(4).

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