Butyl 4-hydroxybenzoate - CAS 94-26-8

Technical Data

IUPAC Name:	butyl 4-hydroxybenzoate
Description:	Butylparaben is used as an antimicrobial preservative in cosmetics. It is also used in medication suspensions and as a flavoring additive in food.
Molecular Weight:	194.23
Molecular Formula:	C11H14O3
Canonical SMILES:	CCCCOC(=O)C1=CC=C(C=C1)O
InChI:	InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
InChI Key:	QFOHBWFCKVYLES-UHFFFAOYSA-N
Boiling Point:	156-157 °C at 3.5 mmHg (lit.)
Melting Point:	68-70 °C
Flash Point:	129.2°C
Purity:	> 98%
Density:	1.28 g/cm³
Solubility:	Soluble in DMSO, ethyl acetate, methanol.
Appearance:	Oil
Storage:	Freezer
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00016478
LogP:	2.34910
Quality Standard:	Food Grade
Refractive Index:	1.562
Stability:	Stable. Combustible. Incompatible with strong oxidizing agents, strong alkalies.
Vapor Pressure:	0.000186 [mmHg]

GHS Hazard Statement:	H315 (93.33%): 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-11033516-B1	Combination therapies with disulfiram	20200918
US-10980756-B1	Methods of treatment	20200316
EP-3677244-A2	Compositions comprising multilamellar vesicles	20200204
US-10940088-B1	Method of preparing low dose pharmaceutical formulations	20200109

PMID	Publication Date	Title	Journal
34383603	20210801	Multi- and Transgenerational Outcomes of an Exposure to a Mixture of Endocrine-Disrupting Chemicals (EDCs) on Puberty and Maternal Behavior in the Female Rat	Environmental health perspectives
32798586	20201001	Effects of butylparaben exposure on thyroid peroxidase (TPO) and type 1 iodothyronine deiodinase (D1) in female Wistar rats	Toxicology
31472229	20191101	Comparative study of the effect of 17 parabens on PXR-, CAR- and PPARα-mediated transcriptional activation	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
31445928	20191015	Role of endoplasmic reticulum stress and oxidative stress in vinyl chloride-induced hepatic steatosis in mice	Toxicology and applied pharmacology
31016361	20190701	A long-wave UVA filter avobenzone induces obesogenic phenotypes in normal human epidermal keratinocytes and mesenchymal stem cells	Archives of toxicology

Complexity:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.094294304
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	194.094294304
Rotatable Bond Count:	5
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6