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Monoisopropyl Phthalate

CAT: 0572-TRC-M547900-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M547900-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
35118-50-4
Synonyms
1,2-Benzenedicarboxylic acid, 1-(1-methylethyl) ester; 1,2-Benzenedicarboxylic acid, mono(1-methylethyl) ester (9CI); Phthalic acid, isopropyl ester (6CI,7CI); Isopropyl hydrogen o-phthalate; Monoisopropyl phthalate; Phthalic acid monoisopropyl ester; o-(Isopropoxycarbonyl)benzoic acid
Hazard Statement
May damage fertility or the unborn child; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CC(C)OC(=O)c1ccccc1C(=O)O
Molecular Formula
C11 H12 O4
Molecular Weight
208.21
InChI
InChI=1S/C11H12O4/c1-7(2)15-11(14)9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13)
Additionnal Information
IUPAC name: 2-propan-2-yloxycarbonylbenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Monoisopropyl phthalate

Monoisopropyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isopropanol. It has a role as an anti-estrogen and a human xenobiotic metabolite. It is a phthalic acid monoester and an isopropyl ester. It is functionally related to a propan-2-ol.

CAS Number35118-50-4
PubChem CID118770
IUPAC Name2-propan-2-yloxycarbonylbenzoic acid
Molecular FormulaC11H12O4
Molecular Weight208.21
XLogP1.7
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity247
SMILES
CC(C)OC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C11H12O4/c1-7(2)15-11(14)9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13)
InChIKey
CXJOEMLCEGZVPL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Monoisopropyl phthalate
CAS: 35118-50-4
CID: 118770
Formula: C11H12O4
MW: 208.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.21
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass208.07355886
Monoisotopic Mass208.07355886
Topological Polar Surface Area63.6 Ų
Heavy Atom Count15
Formal Charge0
Complexity247
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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456558-01Monoisopropyl Phthalate
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HY-106317Glutathione monoisopropyl ester
4025801.1Glutathione-monoisopropyl ester (reduced)
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