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Pentyl-d11 Paraben

CAT: 0024-sc-219572Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-219572Size:5 mg
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CAS Number
1216496-15-9

Chemical Information

Pentyl-d11 Paraben
CAS Number1216496-15-9
PubChem CID57369375
IUPAC Name1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl 4-hydroxybenzoate
Molecular FormulaC12H16O3
Molecular Weight219.32
XLogP3.8
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count15
Formal Charge0
Complexity183
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3/i1D3,2D2,3D2,4D2,9D2
InChIKey
ZNSSPLQZSUWFJT-YFJJFHRSSA-N
Chemical Structure
2D Structure
2D structure of Pentyl-d11 Paraben
CAS: 1216496-15-9
CID: 57369375
Formula: C12H16O3
MW: 219.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight219.32
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass219.178988574
Monoisotopic Mass219.178988574
Topological Polar Surface Area46.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity183
Isotope Atom Count11
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
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sc-218815BMethyl paraben
sc-212598Propyl Paraben
sc-207349Benzyl Paraben
sc-211678Isopropyl Paraben
sc-211665Isobutyl Paraben
sc-207349ABenzyl Paraben

Alternative Products

CatalogName
TRC-P283802-5MGPentyl-d11 Paraben
432734-014-Hydroxybenzoic Acid Pentyl-d11 Paraben
TRC-P283800-1GPentyl Paraben
450152-01Flumiclorac-pentyl-D11
HY-W015603SPentyl carbonochloridate-d11
459590-01N-Pentyl-d11 chloroformate
HY-W701246-01Pentyl 4-hydroxybenzoate-d11
UYB80530-014-N-Pentyl-d11-phenol
286732-011- (Pentyl-d11) -3- (4-methoxynaphthoyl) indoleJWH 081-d11
TRC-P283652-10MG1-(Pentyl-d11)-3-(1-naphthoyl)indoleJWH 018-d11

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