HuagongsheHuagongshe Chemistry Print Report · For research reference only
Propylparaben
Propyl parahydroxybenzoate · Parabens · PROPYL 4-HYDROXYBENZOATE · PROPYL P-HYDROXYBENZOATE · Nipazol · Nipasol · PROPYLPARABENE · Nipasol M
Identifiers & Physical Properties
| CAS No. | 94-13-3 |
|---|---|
| Molecular formula | C10H12O3 |
| Average molar mass | 180.2 g/mol |
| Monoisotopic mass | 180.07864424 g/mol |
| SMILES | CCCOC(=O)c1ccc(O)cc1 |
| InChIKey | QELSKZZBTMNZEB-UHFFFAOYSA-N |
| PubChem CID | 7175 |
| ChEMBL | CHEMBL194014 |
| ChEBI | CHEBI:32063 |
| EC No. | 202-307-7 |
| DTXSID | DTXSID4022527 |
Chemical & Physical Properties
| XLogP | 3 |
|---|---|
| Topological polar surface area | 46.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 4 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 160 |
| LogP (partition coefficient) | log Kow = 3.04 |
| Odor | Odorless or has faint odorat 100.00 %. sweet smoky burnt woody hawthorn |
| Density | 1.28 at 77 °F (NTP, 1992) - Denser than waterwill sink1.287 g/cu cm at 20 °CDensity: 1.0630 g/cu cm at 102 °C |
| Color/Form | White crystalsPrisms from ether |
| Solubility | less than 1 mg/mL at 54 °F (NTP, 1992)In water, 5.00X10+2 mg/L at 25 °CSoluble in 2000 parts waterslightly soluble in boiling waterIn water, 463 mg/L at 20 °CSoluble in ethanol, ethyl etherslightly soluble in chloroformFor more Solubility (Complete) data for PROPYLPARABEN (6 total), please visit the HSDB record page.ethanol: soluble0.1M, clear, colorless<0.1 g/100 mL at 12 ºC |
| Boiling point | 271 °F at 1 mmHg (NTP, 1992)294.00 to 295.00 °C. @ 760.00 mm Hg133°C |
| Decomposition | When heated to decomposition it emits acrid smoke and fumes. |
| Melting point | 203 to 208 °F (NTP, 1992)96.1 °C96 - 97 °C95-98 °C(lit.) |
| Vapor pressure | 0.000555 [mmHg]0.67 hPa (122 °C) |
| Refractive index | Index of refraction: 1.5050 at 102 °C/DIndex of refraction: 1.5161 at 20 °C |
| Physical Description | Propyl-4-hydroxybenzoate appears as colorless crystals or white powder or chunky white solid. Melting point 95-98 °C. Odorless or faint aromatic odor. Low toxicity, Tasteless (numbs the tongue). pH: 6.5-7.0 (slightly acidic) in solution.LiquidOther SolidDry PowderColorless or white solid[Hawley] White powder[MSDSonline] |
| Stability/Shelf Life | Stable under recommended storage conditions.Parabens are stable against hydrolysis during autoclaving & resist saponification /Parabens/Calcium salts /are/ stablesodium salts /are/ unstable. /Parabens/ |
| FEMA | 2951 | PROPYL P-HYDROXYBENZOATE |
| Flash point | 180°(356°F) |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | Crystalline Powder |
| pKa (acidity coefficient) | pKa 8.4 (Uncertain) |
| Color | White |
| Specific gravity | 0.789 (20/4℃) |
| pH | 6-7 (H2O, 20°C) (saturated solution) |
| Odor type | smoky |
| Biological source | synthetic |
| Merck | 14,7866 |
| BRN | 1103245 |
| Henry's law constant | 1.5×103 mol/(m3Pa) at 25℃, HSDB (2015) |
| Stability | Stable. Incompatible with strong oxidizing agents, strong bases. |
| Cosmetics Ingredients Functions | PERFUMINGPRESERVATIVE |
| InChI | 1S/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 |
| SMILES | CCCOC(=O)c1ccc(O)cc1 |
| LogP (partition coefficient) | 2.8 at 20℃ |
| SCOGS (Select Committee on GRAS Substances) | Propyl Paraben |
| Substances Added to Food (formerly EAFUS) | PROPYL P-HYDROXYBENZOATE |
| FDA 21 CFR | 172.515184.1670201.327310.545352.70582.3670 |
| CAS DataBase Reference | 94-13-3(CAS DataBase Reference) |
| EWG's Food Scores | 5-7 |
| FDA UNII | Z8IX2SC1OH |
| NIST Chemistry Reference | N-propyl-p-hydroxy-benzoate(94-13-3) |
| EPA Substance Registry System | Propylparaben (94-13-3) |
| UNSPSC Code | 41116107 |
| NACRES | NA.25 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H317 |
| GHS precautionary statements | P501-P261-P272-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-24/25-36 |
| Water hazard class (WGK) | 1 |
| RTECS number | DH2800000 |
| Autoignition temperature | >600 °C |
| TSCA inventory status | TSCA listed |
| Customs code | 29182930 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Aquatic Chronic 3 |
| Hazardous substances data | 94-13-3(Hazardous Substances Data) |
| Toxicity | LD50 orally in Rabbit: > 5000 mg/kg |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 22.8% (644 of 2829) of reports.WarningH315 (63.6%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (63.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2829 reports by companies from 29 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 644 of 2829 reports by companies.There are 27 notifications provided by 2185 of 2829 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | Chemical: Benzoic acid, 4-hydroxy-, propyl esterHazard Traits - Endocrine ToxicityReproductive ToxicityAuthoritative List - CECBP - Priority ChemicalsReport - if used as a fragrance or flavor ingredientDirective (EC) No 114/2003Benzoic acid, 4-hydroxy-, propyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 4-hydroxy-, propyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 28-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/13890Propylparaben: Does not have an individual approval but may be used under an appropriate group standard |
| Other safety information | IMAP assessments - Parabens: Human health tier II assessment |
Applications & Uses
Uses
1. Propylparaben Used as preservatives and antioxidants, and also used in the pharmaceutical industry 2. Used as the antimicrobial preservative in pharmaceuticals and cosmetics 3. According to ethyl p-hydroxybenzoate (17007) 4. Used as antiseptic and antimicrobial. 5. Used as the preservatives of food, cosmetics and medicines.
Uses
An antimicrobial
Uses
Pharmaceutic aid (antifungal). Antimicrobial preservative in foods and cosmetics.
Uses
propylparaben is one of the most frequently used preservatives against bacteria and mold. It has a low sensitizing and low toxicity factor, is reputed to be very safe, and considered to be a noncomedogenic raw material.
General Description
Colorless crystals or white powder or chunky white solid. Melting point 95-98°C. Odorless or faint aromatic odor. Low toxicity, Tasteless (numbs the tongue). pH: 6.5-7.0 (slightly acidic) in solution.
Preparation & Synthesis
Preparation
Produced by esterfying p-hydroxybenzoic acid with n-propanol, using an acid catalyst such as sulfuric acid and an excess of propanol. The materials are heated in a glass-lined reactor under reflux. The acid is then neutralized with caustic soda and the product is crystallized by cooling. The crystallized product is centrifuged, washed, dried under vacuum, milled and blended, all in corrosion-resistant equipment to avoid metallic contamination.