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Monobutyl phthalate

CAT: 0804-HY-N7143-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N7143-01Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Monobutyl phthalate, a major metabolite of dibutyl phthalate (DBP), possesses antiandrogenic effects. Monobutyl phthalate is an embryotoxicant[1][2].
CAS Number
131-70-4
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Metabolite
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Endocrinology; Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/monobutyl-phthalate.html
Purity
99.72
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(O)C1=CC=CC=C1C(OCCCC)=O
Molecular Formula
C12H14O4
Molecular Weight
222.24
Precautions
H302, H315, H319, H335
References & Citations
[1]van Dartel DA, et al. Early gene expression changes during embryonic stem cell differentiation into cardiomyocytes and their modulation by monobutyl phthalate. Reprod Toxicol. 2009 Apr;27 (2) :93-102.|[2]Ema M, et al. Antiandrogenic effects of dibutyl phthalate and its metabolite, monobutyl phthalate, in rats. Congenit Anom (Kyoto) . 2002 Dec;42 (4) :297-308.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Monobutyl phthalate

Monobutylphthalate is a phthalic acid monoester. It is functionally related to a butan-1-ol.

CAS Number131-70-4
PubChem CID8575
IUPAC Name2-butoxycarbonylbenzoic acid
Molecular FormulaC12H14O4
Molecular Weight222.24
XLogP3.1
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count16
Formal Charge0
Complexity249
SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKey
YZBOVSFWWNVKRJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Monobutyl phthalate
CAS: 131-70-4
CID: 8575
Formula: C12H14O4
MW: 222.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.24
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass222.08920892
Monoisotopic Mass222.08920892
Topological Polar Surface Area63.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity249
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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