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Propyl-D7 Paraben

CAT: 0572-TRC-P838287-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P838287-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246820-92-7
Synonyms
Benzoic acid, 4-hydroxy-, propyl-1,1,2,2,3,3,3-d7 ester; 1,1,2,2,3,3,3-Heptadeuteriopropyl 4-hydroxybenzoate; Propylparaben-d7; 4-Hydroxybenzoic acid propyl-d7 ester; Propyl-d7 4-hydroxybenzoate; Propyl parahydroxybenzoate-d7; Propyl parahydroxybenzoate-D7 (chain-D7); 4-Hydroxybenzoic acid propyl-d7 ester; Propyl paraben-d7; Propyl p-hydroxybenzoate-d7; Propylparaben-d7; n-Propyl-d7 4-hydroxybenzoate; n-Propylparaben-d7; p-Hydroxybenzoic acid propyl ester-d7
Hazard Statement
Harmful to aquatic life with long lasting effects
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(=O)c1ccc(O)cc1
Molecular Formula
C10 2H7 H5 O3
Molecular Weight
187.244
InChI
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3/i1D3,2D2,7D2
Additionnal Information
IUPAC name: 1,1,2,2,3,3,3-heptadeuteriopropyl 4-hydroxybenzoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Propyl-d7 Paraben

See also: Propylparaben (annotation moved to).

CAS Number1246820-92-7
PubChem CID71751855
IUPAC Name1,1,2,2,3,3,3-heptadeuteriopropyl 4-hydroxybenzoate
Molecular FormulaC10H12O3
Molecular Weight187.24
XLogP3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity160
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(=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/i1D3,2D2,7D2
InChIKey
QELSKZZBTMNZEB-OEPSAGCASA-N
Chemical Structure
2D Structure
2D structure of Propyl-d7 Paraben
CAS: 1246820-92-7
CID: 71751855
Formula: C10H12O3
MW: 187.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight187.24
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass187.122581462
Monoisotopic Mass187.122581462
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity160
Isotope Atom Count7
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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MBS6115644-01Isopropyl-d7 Paraben
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