Aceticacid, 2-pheno...

Aceticacid, 2-phenoxy-, 2,2-dimethylpentyl ester(CAS No. 5458-38-8)

Aceticacid, 2-phenoxy-, 2,2-dimethylpentyl ester(CAS No. 5458-38-8)

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Aceticacid, 2-phenoxy-, 2,2-dimethylpentyl ester 5458-38-8 98%

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  • Appearance:Solid
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Details:

【Name】
Aceticacid, 2-phenoxy-, 2,2-dimethylpentyl ester
【Iupac name】
2,2-dimethylpentyl 2-phenoxyacetate
【CAS Registry number】
5458-38-8
【Synonyms】
Aceticacid, phenoxy-, 2,2-dimethylpentyl ester (8CI)
NSC23553
【Molecular Formula】
C15H22 O3 (Products with the same molecular formula)
【Molecular Weight】
250.3334
【Inchi】
InChI=1/C15H22O3/c1-4-10-15(2,3)12-18-14(16)11-17-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
【Canonical SMILES】
CCCC(C)(C)COC(=O)COC1=CC=CC=C1
Chemical and Physical Properties
【Density】
1.005g/cm3
【Boiling Point】
323.2°Cat760mmHg
【Refractive Index】
1.487
【Flash Point】
132.8°C
【Computed Properties】
Molecular Weight:250.33338 [g/mol]
Molecular Formula:C15H22O3
XLogP3-AA:4.4
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:8
Exact Mass:250.156895
MonoIsotopic Mass:250.156895
Topological Polar Surface Area:35.5
Heavy Atom Count:18
Formal Charge:0
Complexity:242
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:437

 

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