Methyl paraben

Methyl paraben
Compound Structure:
Synonyms: Methyl 4-hydroxybenzoate; Methyl paraben; Methyl p-hydroxybenzoate; Nipagin; Methyl parahydroxybenzoate; Tegosept M; Moldex; Maseptol; Preserval M; Methaben; Metoxyde; Preserval; Metaben; Paridol; Septos; Solbrol; Methyl butex
Compound ID: NMPC-1252
PubChem ID:

7456
Molecular Formula: C8H8O3
Canonical SMILES: COC(=O)C1=CC=C(C=C1)O
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
About the compound:

Methylparaben is a 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. It has a role as a plant metabolite, an antimicrobial food preservative, a neuroprotective agent and an antifungal agent.

GHS Hazard Statements

• H315 (82.42%): Causes skin irritation [Warning Skin corrosion/irritation]

• H319 (82.28%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H335 (88.36%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

• H412 (11.64%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

152.15 g/mol

XLogP3

2

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

3

Rotatable Bond Count

2

Exact Mass

152.047344113 g/mol

Monoisotopic Mass

152.047344113 g/mol

Topological Polar Surface Area

46.5Ų

Heavy Atom Count

11

Formal Charge

0

Complexity

136

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Almost odourless, small colourless crystals or white crystalline powder

Boiling Point

270.5 °C (decomposes)

Melting Point

131 °C

Solubility 

Slightyl soluble in water; very soluble in ethanol, ether, acetone; soluble in trfluoroacetic acid

Vapor Pressure

0.000237 [mmHg]

Source: PubChem                        
Source Species: Bobgunnia madagascariensis.
Talinum triangulare
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