Propyl 4-hydroxybenzoate - CAS 94-13-3

Technical Data

IUPAC Name:	propyl 4-hydroxybenzoate
Description:	Propylparaben is used as an antimicrobial agent.
Molecular Weight:	180.20
Molecular Formula:	C10H12O3
Canonical 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
InChI Key:	QELSKZZBTMNZEB-UHFFFAOYSA-N
Boiling Point:	133 °C
Melting Point:	84-88 °C
Flash Point:	124.6°C
Density:	1.134 g/cm³
Solubility:	Soluble in DMSO (slightly), methanol (slightly).
Appearance:	White to off-white solid
Storage:	Freezer
Decomposition:	When heated to decomposition it emits acrid smoke and fumes
MDL:	MFCD00002354
LogP:	1.95900
Refractive Index:	1.505
Stability:	Stable. Incompatible with strong oxidizing agents, strong bases.
Vapor Pressure:	0.000555 [mmHg]

GHS Hazard Statement:	H315 (92.32%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
EP-3818972-A2	Piroctone olamine granules for use in cosmetic compositions	20210129
US-2021087191-A1	SUBSTITUTED 3-ISOBUTYL-9,10-DIMETHOXY-1,3,4,6,7,11B-HEXAHYDRO-2H-PYRIDO[2,1-a]ISOQUINOLIN-2-OL COMPOUNDS, THEIR SYNTHESIS, AND USE THEREOF	20201204
US-2021092983-A1	Microbial food preservation system and method	20201127
US-10912753-B1	Topical skin care composition	20201020
US-11033516-B1	Combination therapies with disulfiram	20200918

PMID	Publication Date	Title	Journal
34181028	20210901	Structure-based virtual screening of CYP1A1 inhibitors: towards rapid tier-one assessment of potential developmental toxicants	Archives of toxicology
33049310	20210401	Evaluation of a multiplexed, multispecies nuclear receptor assay for chemical hazard assessment	Toxicology in vitro : an international journal published in association with BIBRA
33358972	20210301	Paraben exposure alters cell cycle progression and survival of spontaneously immortalized secretory murine oviductal epithelial (MOE) cells	Reproductive toxicology (Elmsford, N.Y.)
32122340	20200302	Parameters of ovarian reserve in relation to urinary concentrations of parabens	Environmental health : a global access science source
31939680	20200101	Effects of Benzophenone-3 and Propylparaben on Estrogen Receptor-Dependent R-Loops and DNA Damage in Breast Epithelial Cells and Mice	Environmental health perspectives

Complexity:	160
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.078644241
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.078644241
Rotatable Bond Count:	4
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3