Methyl 4-Hydroxybenzoate - CAS 99-76-3

Catalog:	BB042332
Product Name:	Methyl 4-Hydroxybenzoate
CAS:	99-76-3
Synonyms:	4-hydroxybenzoic acid methyl ester; methyl 4-hydroxybenzoate

Technical Data

IUPAC Name:	methyl 4-hydroxybenzoate
Description:	Methylparaben is an excipient used as a preservative in foods, beverages and cosmetics.
Molecular Weight:	152.15
Molecular Formula:	C8H8O3
Canonical SMILES:	COC(=O)C1=CC=C(C=C1)O
InChI:	InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChI Key:	LXCFILQKKLGQFO-UHFFFAOYSA-N
Boiling Point:	265.5 °C at 760 mmHg
Melting Point:	124-129 °C
Flash Point:	116.4°C
Purity:	98.5%
Density:	1.209 g/cm³
Solubility:	Soluble in DMSO (slightly), methanol (slightly).
Appearance:	White solid
Storage:	Cool and dry place.
Decomposition:	When heated to decomp it emits acrid smoke and fumes
MDL:	MFCD00002352
LogP:	1.17880
Refractive Index:	1.5204 (137°C)
Stability:	Stable. Incompatible with strong oxidizing agents, strong bases.
Vapor Pressure:	2.37X10-4 mm Hg at 25 °C (est)

GHS Hazard Statement:	H315 (82.78%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P273, 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-11028172-B1	Anti-TIGIT antibodies and uses thereof	20201110
US-10912753-B1	Topical skin care composition	20201020

PMID	Publication Date	Title	Journal
33358972	20210301	Paraben exposure alters cell cycle progression and survival of spontaneously immortalized secretory murine oviductal epithelial (MOE) cells	Reproductive toxicology (Elmsford, N.Y.)
32283359	20200601	Methylparaben in meconium and risk of maternal thyroid dysfunction, adverse birth outcomes, and Attention-Deficit Hyperactivity Disorder (ADHD)	Environment international
31745603	20200101	Transcriptome dynamics of alternative splicing events revealed early phase of apoptosis induced by methylparaben in H1299 human lung carcinoma cells	Archives of 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
29846718	20180901	A Ternary Mixture of Common Chemicals Perturbs Benign Human Breast Epithelial Cells More Than the Same Chemicals Do Individually	Toxicological sciences : an official journal of the Society of Toxicology

Complexity:	136
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	152.047344113
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	152.047344113
Rotatable Bond Count:	2
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2