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MCPA-1-butyl Ester

CAT: 0572-TRC-M208410-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M208410-1GSize:1 g
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CAS Number
1713-12-8
Synonyms
Acetic acid, 2-(4-chloro-2-methylphenoxy)-, butyl ester; Acetic acid, (4-chloro-2-methylphenoxy)-, butyl ester (9CI); Acetic acid, [(4-chloro-o-tolyl)oxy]-, butyl ester (6CI,7CI,8CI); 2-Methyl-4-chlorophenoxyacetic acid butyl ester; Butyl 2-methyl-4-chlorophenoxyacetate; Butyl 4-chloro-2-methylphenoxyacetate; MCP butyl ester; MCP-butyl; MCPA butyl ester; MCPA butyric ester; MCPA-butyl; MCPA-1-butyl ester
Hazard Statement
No Data Available
Smiles
CCCCOC(=O)COc1ccc(Cl)cc1C
Molecular Formula
C13 H17 Cl O3
Molecular Weight
256.73
InChI
InChI=1S/C13H17ClO3/c1-3-4-7-16-13(15)9-17-12-6-5-11(14)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3
Additionnal Information
IUPAC name: butyl 2-(4-chloro-2-methylphenoxy)acetate
Shipping Conditions
Room Temperature

Chemical Information

MCPA-butyl
CAS Number1713-12-8
PubChem CID15578
IUPAC Namebutyl 2-(4-chloro-2-methylphenoxy)acetate
Molecular FormulaC13H17ClO3
Molecular Weight256.72
XLogP4.1
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count17
Formal Charge0
Complexity233
SMILES
CCCCOC(=O)COC1=C(C=C(C=C1)Cl)C
InChI
InChI=1S/C13H17ClO3/c1-3-4-7-16-13(15)9-17-12-6-5-11(14)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKey
PKRRSPSPRIGHQE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MCPA-butyl
CAS: 1713-12-8
CID: 15578
Formula: C13H17ClO3
MW: 256.72
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight256.72
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass256.0866221
Monoisotopic Mass256.0866221
Topological Polar Surface Area35.5 Ų
Heavy Atom Count17
Formal Charge0
Complexity233
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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