CAS 99-76-3 Methylparaben, NF - Materials / Alfa Chemistry

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Methylparaben, NF

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Catalog Number

ACM99763-1

Product Name

Methylparaben, NF

Structure

CAS

99-76-3

Category

Pressure & Heat Sensitive Recording Materials

Description

Almost odourless, small colourless crystals or white crystalline powder;Solid

IUPAC Name

methyl 4-hydroxybenzoate

Molecular Weight

152.15g/mol

Molecular Formula

C8H8O3;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

270.5 °C (decomposes)

Melting Point

131.0 °C;ofp-hydroxybenzoic acid derived from the sample is 213 °C to 217 °C after drying for two hours at 80 °C;Mp 131 ° (127-129 °);125.2 °C;131°C

Solubility

0.02 M;2.5 mg/mL at 25 °C;In water, 2.50X10+3 mg/L at 25 °C;Solubility in water (w/w): 0.25% at 20 °C; 0.30% at 25 °C;Solubilities in various solvents[Table#2969];Slightyl soluble in water; very soluble in ethanol, ether, acetone; soluble in trfluoroacetic acid;1 g dissolves in 40 mL warm oil, about 70 mL warm glycerol;Freely soluble in alcohol, methanol, acetone, ether;2.5 mg/mL at 25 °C

Color/Form

White needles;Colorless crystals or white crystalline powder;Needles from dil alcohol

Complexity

136

Covalently-Bonded Unit Count

EC Number

243-171-5;202-785-7

Exact Mass

152.047344g/mol

Formal Charge

Heavy Atom Count

Log P

1.96 (LogP);1.96;log Kow = 1.96;1.96

MeSH Entry Terms

4-hydroxybenzoic acid methyl ester;methyl p-hydroxybenzoate;methyl-4-hydroxybenzoate;methylparaben;methylparaben, sodium salt;Nipagin

Monoisotopic Mass

152.047344g/mol

NSC Number

406127;3827

Odor

Odorless or has faint characteristic odor

Other Experimental

When heated to decomposition, emits acrid smoke and fumes;Henry's Law constant = 2.23X10-9 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 1.11X10-11 cu cm/molec-sec at 25 °C (est)

Rotatable Bond Count

RTECS Number

DH2450000

Stability

Stable under recommended storage conditions.;Parabens are stable against hydrolysis during autoclaving & resist saponification /Parabens/;Calcium salts /are/ stable; sodium salts /are/ unstable. /Parabens/

UNII

A2I8C7HI9T

Vapor Pressure

2.37X10-4 mm Hg at 25 °C (est)

XLogP3

MSDS

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COA

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Spec Sheet

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