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

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Methylparaben

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Catalog Number

ACM99763-3

Product Name

Methylparaben

Structure

CAS

99-76-3

Category

Pressure & Heat Sensitive Recording Materials

Synonyms

Methyl-4-hydroxybenzoat

Description

Methylparaben, also methyl paraben, one of the parabens, is a preservative with the chemical formula CH3(C6H4(OH)COO). It is the methyl ester of p-hydroxybenzoic acid.

IUPAC Name

Methyl 4-hydroxybenzoate

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

298.6 °C

Melting Point

125-128 °C (lit.)

Flash Point

280 °C

Purity

98%

Density

1.46 g/ml

Solubility

Slightly soluble in water

Appearance

White powder

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

152.047344113

Formal Charge

Heavy Atom Count

Log P

1.17880

MDL Number

MFCD00002352

MeSH Entry Terms

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

Monoisotopic Mass

152.047344113

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)

Refractive Index

n20/D 1.4447(lit.)

Rotatable Bond Count

RTECS Number

DH2450000

Stability

Stable. Incompatible with strong oxidizing agents, strong bases.

Storage Conditions

Room Temperature

Topological Polar Surface Area

46.5 Å²

UNII