3D Mol Similar

Propyl gallate

: Iupac Name：propyl 3,4,5-trihydroxybenzoate; CAS No.: 121-79-9; Molecular Weight：212.19928; Modify Date.: 2023-02-13 22:05; Introduction: Propyl gallate (also known as propyl 3, 4, 5-trihydroxybenoate) is a kind of ester formed through the condensation of gallic acid and propanol. It appears as a fine white to creamy-white crystalline powder. It has long been used as a kind of antioxidants to be supplied to foods especially animal fats and vegetable oil, being especially effective with polyunsaturated fats. Propyl gallate, as an anti-oxidant, can protect the food and oils from the attack of hydrogen peroxide and oxygen free radicals, having an effect similar to the superoxide dismutase. It can also be applied to ethers, emulsion, waxes, and transformer oil as the antioxidants. View more+

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1. Names and Identifiers

: 1.1 Name; Propyl gallate; 1.2 Synonyms; (2,2,3,3,3-2H5)Propyl 3,4,5-trihydroxybenzoate 3,4,5-Trihydroxybenzoic acid propyl ester Benzoic acid, 3,4,5-trihydroxy-, propyl ester Benzoic acid, 3,4,5-trihydroxy-, propyl-2,2,3,3,3-d5 ester EINECS 204-498-2 FEMA 2947 FEMA 2974 Gallic acid n-propyl ester gallic acid propyl ester Gallic acid propyl ester , PG MFCD00002196 nipa49 Nipanox S 1 n-propyl 3,4,5-trihydroxybenzoate n-Propyl Gallate PG PROGALLIN P Propyl 3,4,5-trihydroxybenzoate Propyl gallat Propyl gallate 3g [121-79-9] Propyl Gallate (200 mg) Propyl Gallate (200 mg)G2D2031.000mg/mg(dr) propyl gallate labeled d5 Propyl Gallate, USP Propyl gallate,3,4,5-Trihydroxybenzoic acid propyl ester, Tenox PG Sustane PG tenoxpg; View all

1.3 CAS No.: 121-79-9

1.4 CID: 4947

1.5 EINECS(EC#): 204-498-2

1.6 Molecular Formula: C10H12O5 (isomer)

1.7 Inchi: InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

1.8 InChIkey: ZTHYODDOHIVTJV-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCOC(=O)C1=CC(=C(C(=C1)O)O)O

1.10 Isomers Smiles: CCCOC(=O)C1=CC(=C(C(=C1)O)O)O

2. Properties

2.1 Density: 1.363

2.1 Melting point: 146-150℃

2.1 Boiling point: 448.6 °C at 760 mmHg

2.1 Refractive index: 1.5204 (167 C)

2.1 Flash Point: 181.3 °C

2.2 Precise Quality: 212.06800

2.2 PSA: 86.99000

2.2 logP: 1.37020

2.2 Solubility: ethanol: 50?mg/mL

2.3 VaporDensity: 7.3 (NTP, 1992) (Relative to Air)

2.4 Appearance: white granular

2.5 Storage: Propyl gallate is unstable at high temperatures and is rapidlydestroyed in oils that are used for frying purposes.The bulk material should be stored in a well-closed, nonmetalliccontainer, protected from light, in a cool, dry place.

2.6 Color/Form: Powder

2.7 Contact Allergens: This gallate ester (E 311) is an antioxidant frequentlyused in the food, cosmetic, and pharmaceutical industriesto prevent the oxidation of unsaturated fatty acidsinto rancid-smelling compounds. It causes cosmeticdermatitis mainly from lipsticks and induced contactdermatitis in a baker, and in a female confectioner, primarilysensitized by her night cream, who fried doughnutsthe margarine probably containing gallates.

2.8 Decomposition: When heated to decomposition it emits acrid smoke and irritating fumes.

2.9 Odor: Odorless

2.10 PH: pH = 6.3 (0.05% aqueous solution); pH = 5.9 (0.1% aqueous solution); pH = 5.7 (0.2% aqueous solution)

2.11 pKa: 8.11(at 25℃)

2.12 Water Solubility: 0.35 g/100 mL (25 oC)

2.13 Spectral Properties: MAX ABSORPTION (ALCOHOL): 275 NM; 9163 (IR, PRISM)
IR: 3:1032D (Aldrich Library of Infrared Spectra, Aldrich Chemical Co, Milwaukee, WI)
NMR: 7:32D (Aldrich Library of Mass Spectra, Aldrich Chemical Co, Milwaukee, WI)
IR: 2023 (Coblentz Society Spectral Collection)
NMR: 18732 (Sadtler Research Laboratories Spectral Collection)
IR: 2:903G (Aldrich Library of Infrared Spectra, Aldrich Chemical Co, Milwaukee, WI)

2.14 Stability: Stable under normal temperatures and pressures.

2.15 StorageTemp: 0-6°C

3. Use and Manufacturing

3.1 Produe Method: Propyl gallate is prepared by the esterification of 3,4,5-trihydroxybenzoicacid (gallic acid) with n-propanol. Other alkyl gallates areprepared similarly using an appropriate alcohol of the desired alkylchain length.

3.2 Purification Methods: Crystallise the ester from aqueous EtOH or *C6H6 (m 146-146.5o). [Beilstein 10 III 2078, 10 IV 2003.]

3.3 Usage: Propyl Gallate is an antioxidant that is the n-propylester of 3,4,5-tri-hydroxybenzoic acid. natural occurrence of propyl gallate has not been reported. it is commercially prepared by esterification of gallic acid with propyl alcohol followed by distillation to remove excess alcohol.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: R22;R43

4.1 Safety Statements: S24;S37

4.1 Octanol/Water Partition Coefficient: Log Kow = 1.80

4.2 Fire Hazard: Propyl gallate is combustible.

4.3 Hazard Declaration: H302-H317

4.3 DisposalMethods: 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.

4.4 RIDADR: 25kgs

4.4 Safety Profile: Poison by ingestion andintraperitoneal routes. Experimentalteratogenic and reproductive effects.Questionable carcinogen with experimentaltumorigenic data. Mutation data reported.Combustible when exposed to heat orflame; can react with oxidizing materials.When heated to decomposition it emitsacrid smoke and irritating fumes.

4.5 Caution Statement: P280-P301 + P312 + P330

4.5 Incompatibilities: The alkyl gallates are incompatible with metals, e.g. sodium,potassium, and iron, forming intensely colored complexes. Complexformation may be prevented, under some circumstances, by theaddition of a sequestering agent, typically citric acid. Propyl gallatemay also react with oxidizing materials.

4.6 WGK Germany: 2

4.6 RTECS: LW8400000

4.6 Report: NTP Carcinogenesis Bioassay (feed); No Evidence: mouse, rat NTPTR* ?? National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-240 ,1982. . Reported in EPA TSCA Inventory.

4.7 Safety: Hazard Codes:?Xn
Risk Statements: 22-43-36/37/38 (Harmful if swallowed; May cause sensitization by skin contact; Irritating to the eyes; Irritating to the respiratory system; Irritating to the skin)
Safety Statements: 24-37-36-26 (Avoid contact with skin; Wear suitable gloves; Wear suitable protective clothing; In case of contact with eyes, rinse immediately with plenty of water and seek medical advice)
WGK Germany: 2
RTECS: LW8400000
HS Code: 29182950
Poison by ingestion and intraperitoneal routes. Experimental teratogenic and reproductive effects. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. Combustible when exposed to heat or flame; can react with oxidizing materials. When heated to decomposition it emits acrid smoke and irritating fumes.

4.8 Specification: ? Propyl gallate , with CAS number of 121-79-9, can be called 3,4,5-Trihydroxybenzene-1-propylcarboxylate ; Propyl Gallate BP/EP ; propyl gallate;propyl 3,4,5-trihydroxybenzoate ; n-Propyl ester of 3,4,5-trihydroxybenzoic acid ; Benzoic acid, 3,4, 5-trihydroxy-, propyl ester ; 3,4, 5-Trihydroxybenzoic acid, propyl ester . It is a?white to light beige crystalline powder.?Propyl gallate (CAS NO.121-79-9) is used as a triplet quencher in fluorescence microscopy. It is used as food and feed additives, and in foods, cosmetics, hair products, adhesives, and lubricants. n-PROPYL GALLATE is used to protect oils and fats in products from oxidation.

4.9 Toxicity

1.	???	mmo-sat 200?μg/plate	???	SYSWAE ?? Shiyan Shengwa Xuebao. Journal of Experimental Biology. (Guozi Shudian, China Publications Center, P.O. Box 399, Peking, Peoples Republic of China) V.1- 1953- 12 (1979),41.
2.	???	cyt-ham:fbr 40?mg/L	???	ESKHA5 ?? Eisei Shikenjo Hokoku. Bulletin of the National Hygiene Sciences. 96 (1978),55.
3.	???	orl-rat LD50:2100?mg/kg	???	NTIS** ?? National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) PB245-441 .
4.	???	ipr-rat LD50:380?mg/kg	???	FOTEAO ?? Food Technology. 2 (1948),308.
5.	???	orl-mus LD50:1700?mg/kg	???	JAOCA7 ?? Journal of the American Oil Chemists Society. 54 (1977),239.
6.	???	orl-cat LD50:400?mg/kg	???	14CYAT ?? Industrial Hygiene and Toxicology. 2 (1963),1897.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H317 May cause an allergic skin reaction
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

Mass spectrum (electron ionization)

7. Synthesis Route

121-79-9Total: 5 Synthesis Route

71-23-8 249 Suppliers

99-24-1 173 Suppliers

121-79-9 356 Suppliers

149-91-7 376 Suppliers

Literatures:
Fernandez-Lorente, Gloria; Bolivar, Juan Manuel; Rocha-Martin, Javier; Curiel, Jose A.; Munoz, Rosario; De Las Rivas, Blanca; Carrascosa, Alfonso V.; Guisan, Jose M. Food Chemistry, 2011 , vol. 128, # 1 p. 214 - 217
Yield: null

71-23-8 249 Suppliers

149-91-7 376 Suppliers

121-79-9 356 Suppliers

Literatures:
Journal of Molecular Catalysis B: Enzymatic, , vol. 67, # 3-4 p. 242 - 250
Yield: ~88%

149-91-7 376 Suppliers

71-36-3 63 Suppliers

121-79-9 356 Suppliers

Literatures:
US4613683 A1, ;
Yield: ~75%

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8. Precursor and Product

precursor:

71-36-3

99-24-1

71-23-8

18483-17-5

5424-20-4

149-91-7

product :

138433-00-8

6178-45-6

79831-88-2

853055-43-3

126229-90-1

138433-01-9

9. Other Information

9.0 Usage: n-Propyl 3,4,5-trihydroxybenzoate is an anti-fade reagent in fluorescence microscopy to reduce photobleaching of fluorescent probes such as rhodamine and fluorescein. Also used as an antioxidant.

10. Computational chemical data

Molecular Weight: 212.19928g/mol
Molecular Formula: C₁₀H₁₂O₅
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 212.06847348
Monoisotopic Mass: 212.06847348
Complexity: 206
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 87
Heavy Atom Count: 15
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAkIAAAiAEGiMgJJzKCNRqCcQElwBUJuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

11. Question & Answer

What is Propyl Gallate and How is it Made? Dec 10 2022
Propyl gallate is a widely used food antioxidant that has been approved by the Food and Agriculture Organization (FAO) and the World Health Organization (WHO). It is used in various types of food such..
What is Propyl gallate and how can it be detected in food products? Dec 23 2020
Propyl gallate (PG), also known as propyl 3,4,5-trihydroxybenzoate, is a synthetic oil-soluble antioxidant. It belongs to the group of phenolic compounds, which also includes butylated hydroxyanisole ..

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