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Propylparaben 1g

CAT: 0628-A17626-1000Size: 1000 mgDry Ice: NoHazardous: No
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CAT#:0628-A17626-1000Size:1000 mg
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CAS Number
94-13-3

Chemical Information

Propylparaben

Propylparaben is the benzoate ester that is the propyl ester of 4-hydroxybenzoic acid. Preservative typically found in many water-based cosmetics, such as creams, lotions, shampoos and bath products. Also used as a food additive. It has a role as an antimicrobial agent and an antifungal agent. It is a member of phenols, a benzoate ester and a paraben. It is functionally related to a propan-1-ol and a 4-hydroxybenzoic acid.

CAS Number94-13-3
PubChem CID7175
IUPAC Namepropyl 4-hydroxybenzoate
Molecular FormulaC10H12O3
Molecular Weight180.20
XLogP3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity160
SMILES
CCCOC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
InChIKey
QELSKZZBTMNZEB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Propylparaben
CAS: 94-13-3
CID: 7175
Formula: C10H12O3
MW: 180.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.20
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass180.078644241
Monoisotopic Mass180.078644241
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity160
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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