propyl 4-hydroxybenzoate

• ChemBase ID: 103491
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CCCOC(=O)c1ccc(O)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)O
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-hydroxybenzoate
• IUPAC Traditional name: propylparaben
• Synonyms: 4-Hydroxybenzoic acid n-propyl ester; Propylparaben; n-Propyl 4-hydroxybenzoate; 4-Hydroxybenzoes?urepropylesterpropyl parabenpropyl p-hydroxybenzoatepropyl parahydroxybenzoatenipasolE216; Propylparaben; propyl 4-hydroxybenzoate; n-PROPYL-p-HYDROXYBENZOATE; Aseptoform P; Bonomold OP; Chemocide PK; Mekkings P; NSC 23515; Propyl Chemosept; Propyl p-Hydroxybenzoate; Propylparasept; n-Propylparaben; Propyl Paraben; p-Hydroxybenzoic acid propyl ester; Propyl paraben; Propyl 4-hydroxybenzoate; 4-Hydroxybenzoic acid propyl ester; n-PROPYL p-HYDROXYBENZOATE; Propyl 4-hydroxybenzoate; Propylparaben; Propylis parahydroxybenzoas; 对羟基苯甲酸正丙酯; 对羟基安息香酸丙酯; 尼泊金丙酯; 对羟基苯甲酸丙酯

Database IDs

• CAS Number: 94-13-3
• EC Number: 202-307-7
• MDL Number: MFCD00002354
• Beilstein Number: 1103245
• Merck Index: 147866
• PubChem SID: 24878990; 24898622; 24878988; 162090395; 24898712
• PubChem CID: 7175
• CHEMBL: 194014
• Chemspider ID: 6907
• FEMA ID: 2951
• KEGG ID: D01422
• Unique Ingredient Identifier: Z8IX2SC1OH
• Wikipedia Title: Propylparaben

CALCULATED PROPERTIES

• Acid pKa: 8.5000305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5520568
• LogD (pH = 7.4): 2.5195293
• Log P: 2.5524879
• Molar Refractivity: 49.3368 cm^3
• Polarizability: 19.03925 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; ethanol: soluble0.1 M, clear, colorless; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 84-88°C; 94°C; 95-97 °C; 95-98 °C(lit.); 95-98°C; 95-99 °C; 95-99°C; 96–99 °C
• Flash Point: 180°C(356°F)
• Density: 1.0630 g/cm^3

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• RTECS: DH2800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: ≥98.0%; ≥99%; ≥99.0% (GC); 99+%
• Grade: Ph Eur; purum; SAJ first grade
• Ignition Residue: ≤0.1%
• Impurities: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.005%; Cu: ≤0.0005%; Fe: ≤0.005%; K: ≤0.005%; Mg: ≤0.001%; Na: ≤0.005%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Pharmacopeia Traceability: traceable to PhEur P3650000; traceable to USP 1577008
• Linear Formula: HOC6H4CO2CH2CH2CH3

DETAILS

MP Biomedicals - 02151958

Crystalline

MP Biomedicals - 05218383

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W295101

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 25 kg in fiber drum

Sigma Aldrich - P53357

Packaging
250, 500 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - P838285

An antimicrobial agent used in cosmetic products.

REFERENCES

• Gilliland, D., et al.: J. Appl. Bacteriol., 72, 258 (1992)
• Routledge, E., et al.: Toxicol. Appl. Pharmacol., 153, 12 (1992)
• Miller, C., et al.: J. Biol. Chem., 272, 32824 (1992)
• Nakagawa, Y., et al.: Biochem. Pharmacol., 55, 1907 (1992)