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Butyl-d9 Paraben

CAT: 0572-TRC-B693602-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B693602-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1216904-65-2
Synonyms
4-Hydroxybenzoic Acid Butyl-d9 Ester; 4-(Butoxy-d9-carbonyl)phenol; 4-Hydroxybenzoic Acid Butyl-d9 Ester; Aseptoform Butyl-d9; Butoben-d9; Butyl-d9 4-Hydroxybenzoate; Butyl-d9 Butex; Butyl-d9 Tegosept-d9; Butyl-d9 Chemosept; n-Butylparaben-d9; Preserval B-d9; SPF-d9; Solbrol B-d9;
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
OC1=CC=C(C(OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O)C=C1
Molecular Formula
C11H5D9O3
Molecular Weight
203.28
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Butyl-d9 Paraben
CAS Number1216904-65-2
PubChem CID57369250
IUPAC Name1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 4-hydroxybenzoate
Molecular FormulaC11H14O3
Molecular Weight203.28
XLogP3.6
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count14
Formal Charge0
Complexity171
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3/i1D3,2D2,3D2,8D2
InChIKey
QFOHBWFCKVYLES-WRMMWXQOSA-N
Chemical Structure
2D Structure
2D structure of Butyl-d9 Paraben
CAS: 1216904-65-2
CID: 57369250
Formula: C11H14O3
MW: 203.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.28
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass203.150785018
Monoisotopic Mass203.150785018
Topological Polar Surface Area46.5 Ų
Heavy Atom Count14
Formal Charge0
Complexity171
Isotope Atom Count9
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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