Propylparaben
Athanor · official
C10H12O3 · 180.2 g/mol
IUPAC name: propyl 4-hydroxybenzoate
Also called paraben, propyl 4-hydroxybenzoate, E216
WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritationNames and identifiers
- IUPAC name
- propyl 4-hydroxybenzoate
- Synonyms
- paraben, propyl 4-hydroxybenzoate, E216
+ 38 more
Propyl paraben, Nipasol, Propyl p-hydroxybenzoate, Nipazol, Propagin, 4-Hydroxybenzoic acid propyl ester, Propyl parahydroxybenzoate, Tegosept P, Nipagin P, Propyl Butex, Betacide P, Nipasol P, Chemocide pk, Propyl Parasept, Aseptoform P, Propyl Chemosept, Solbrol P, Propylparasept, n-Propyl 4-hydroxybenzoate, Paseptol, Chemacide pk, Preserval P, Betacine P, N-Propyl p-hydroxybenzoate, Protaben P, Bonomold OP, Nipasol M, Propyl aseptoform, p-Hydroxypropyl benzoate, p-Hydroxybenzoic acid propyl ester, N-Propylparaben, 4-Hydroxybenzoic acid, propyl ester, p-Hydroxybenzoic propyl ester, n-propyl paraben, Pulvis conservans, Benzoic acid, 4-hydroxy-, propyl ester, FEMA No. 2951, Paratexin p
- Molecular formula
- C10H12O3
- Empirical formula
- C10H12O3
- Molecular weight
- 180.2 g/mol
- Exact mass
- 180.07864
- CAS number
- 94-13-3
- PubChem CID
- 7175
- Canonical SMILES
- CCCOC(=O)C1=CC=C(C=C1)O
- Isomeric SMILES
- CCCOC(=O)C1=CC=C(C=C1)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
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- 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.[1]
2 values
From CAMEO Chemicals, the most authoritative source here.
Value As written Source –shown 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. [1] CAMEO Chemicals – Liquid; Other Solid; Dry Powder [2] EPA Chemical Data Reporting (CDR) - Odor
- Odorless or has faint odor[3]
- Melting point
- 95 to 98 °C (203 to 208 °F, NTP 1992)[1]
- Boiling point
- 133 °C (271 °F) at 1 mmHg (NTP, 1992)[1]
- Density
- 1.287 g/cu cm at 20 °C[3]
2 values
Only one source reports it.
Value As written Source – 1.28 at 77 °F (NTP, 1992) - Denser than water [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. 1.287 g/mLshown 1.287 g/cu cm at 20 °C [3] Hazardous Substances Data Bank (HSDB)cites ECHA; Search for Chemicals. Propyl 4-hydroxybenzoate (94-13-3) Registered Substances Dossier. European Chemical Agency. Available from, as of Oct 27, 2016: https://echa.europa.eu/ - Solubility in water
- In water, 463 mg/L at 20 °C[3]
4 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – less than 1 mg/mL at 54 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. – In water, 5.00X10+2 mg/L at 25 °C [3] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 689 –shown In water, 463 mg/L at 20 °C [3] Hazardous Substances Data Bank (HSDB)cites David RM et al; Esters of Mono-, Di-, and Tricarboxylic Acids. Patty's Toxicology. 6th ed. (1999-2016). New York, NY: John Wiley & Sons, Inc. On-line Posting Date: 17 Aug 2012 – For more Solubility (Complete) data for PROPYLPARABEN (6 total), please visit the HSDB record page. [3] Hazardous Substances Data Bank (HSDB) - log P
- log Kow = 3.04[3]
- Refractive index
- Index of refraction: 1.5050 at 102 °C/D[3]
2 values
Only one source reports it.
Value As written Source –shown Index of refraction: 1.5050 at 102 °C/D [3] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V2: 1472 – Index of refraction: 1.5161 at 20 °C [3] Hazardous Substances Data Bank (HSDB)cites David RM et al; Esters of Mono-, D0-, and Tricarboxylic Acids. Patty's Toxicology. 6th ed. (1999-2016). New York, NY: John Wiley & Sons, Inc. On-line Posting Date: 17 Aug 2012
Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.
Calculated
- Heavy atoms
- 13
- Rings
- 1
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0.3
- H-bond donors
- 1
- H-bond acceptors
- 3
- Rotatable bonds
- 3 computed here · PubChem 4
- TPSA (Ų)
- 46.5
- Formal charge
- 0
- XLogP3
- 3 PubChem
- Complexity
- 160 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C66.65%
- H6.71%
- O26.63%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 1.96 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -2.33 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.55 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 180.2
- log P ≤ 5 (Crippen): 1.96
- H-bond donors ≤ 5: 1
- H-bond acceptors ≤ 10: 3
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Warning
Most widely reported: 2,829 company reports to ECHA. Source [4].
- Harmful or irritant
- H315Causes skin irritation (63.6% of reports)
- H319Causes serious eye irritation (66.7% of reports)
- H335May cause respiratory irritation (63.4% of reports)
Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
View all classifications (3)
- [4] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 22.8% (644 of 2829) of reports.
- [4] European Chemicals Agency (ECHA) · 2,829 reports · WarningH315, H319, H335
- [3] Hazardous Substances Data Bank (HSDB)H401
First aid
- Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
Storage
- Keep container tightly closed in a dry and well-ventilated place.[3]
Incompatibilities
- Incompatible materials: Strong oxidizing agents, strong bases.[3]
Safety data sheets on the supplier’s page: CATO Research Chemicals Inc., Angene Chemical, A2B Chem.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRHuman Metabolome Database (HMDB) (JEOL · 90 MHz · CDCl3) · SpectraBase (Varian A-60)
- 13C NMRHuman Metabolome Database (HMDB) (Varian · 25.16 MHz · CDCl3) · SpectraBase
- GC-MSHuman Metabolome Database (HMDB) (EI-B · positive) · MassBank Europe (Bruker 450 GC coupled to maXis Impact · GC-APCI-QTOF · POSITIVE) · MassBank Europe (Bruker 450 GC coupled to maXis Impact · GC-APCI-QTOF · POSITIVE) · MassBank Europe (Bruker 450 GC coupled to maXis Impact · GC-APCI-QTOF · POSITIVE) · MassBank Europe (Bruker 450 GC coupled to maXis Impact · GC-APCI-QTOF · POSITIVE) · MassBank of North America (MoNA) (HITACHI RMU-7M · EI-B · positive)
- MS-MSHuman Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Negative)
- LC-MSMassBank Europe (QExactive Orbitrap HF-X (Thermo Scientific) · LC-ESI-QFT · NEGATIVE) · MassBank Europe (Bruker maXis Impact · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Bruker maXis Impact · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Bruker maXis Impact · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Bruker maXis Impact · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Bruker maXis Impact · LC-ESI-QTOF · POSITIVE)
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (QExactive Orbitrap HF-X (Thermo Scientific) · LC-APCI-QFT · NEGATIVE) · MassBank Europe (HITACHI RMU-7M · EI-B · POSITIVE)
- UVHazardous Substances Data Bank (HSDB)
- UV-VISSpectraBase
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (BETWEEN SALTS)
- ATR-IRSpectraBase (Bio-Rad FTS · ATR-Neat)
- Vapor Phase IRSpectraBase (DIGILAB FTS-14 · Vapor Phase)
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
- [2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
- [3]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [4]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [5]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [6]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [7]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [8]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [9]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [10]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.