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Dibutyl phthalate-d22

CAT: 0804-HY-Y0304S1-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Y0304S1-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Dibutyl phthalate-d22 is the deuterium labeled Dibutyl phthalate[1]. Dibutyl phthalate is a commonly used plasticizer commonly found in some food packaging materials, personal care products, and the coating of oral medications. May cause toxicity and adverse neurobehavioral effects[2][3][4].
CAS Number
358731-15-4
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Cancer
Purity
99
Solubility
10 mM in DMSO
Smiles
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(C1=C(C([2H])=C([2H])C([2H])=C1[2H])C(OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O)=O
Molecular Formula
C16D22O4
Molecular Weight
300.48
Precautions
H302, H315, H319, H335
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.|[2]Rasmussen LM, et al. Effects of in vitro exposure to dibutyl phthalate, mono-butyl phthalate, and acetyl tributyl citrate on ovarian antral follicle growth and viability. Biol Reprod. 2017 May 1;96 (5) :1105-1117.|[3]Aly HA, et al. Dibutyl phthalate induces oxidative stress and impairs spermatogenesis in adult rats. Toxicol Ind Health. 2016 Aug;32 (8) :1467-1477.|[4]Farzanehfar V, et al. Determination of dibutyl phthalate neurobehavioral toxicity in mice. Food Chem Toxicol. 2016 Aug;94:221-6.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Bis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CAS Number358731-15-4
PubChem CID102601147
IUPAC Namebis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
Molecular FormulaC16H22O4
Molecular Weight300.48
XLogP4.7
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count20
Formal Charge0
Complexity271
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])C(=O)OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[2H])[2H]
InChI
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D,8D,9D,10D,11D2,12D2
InChIKey
DOIRQSBPFJWKBE-ICZXYYBKSA-N
Chemical Structure
2D Structure
2D structure of Bis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CAS: 358731-15-4
CID: 102601147
Formula: C16H22O4
MW: 300.48
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.48
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass300.28989759
Monoisotopic Mass300.28989759
Topological Polar Surface Area52.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity271
Isotope Atom Count22
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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