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3-Phenylpropionic acid, 4-benzyloxyphenyl ester

PubChem CID
532525
Structure
3-Phenylpropionic acid, 4-benzyloxyphenyl ester_small.png
3-Phenylpropionic acid, 4-benzyloxyphenyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • 3-Phenylpropionic acid, 4-benzyloxyphenyl ester
  • 4-(benzyloxy)phenyl 3-phenylpropanoate
  • ROBBAEHOOIWETD-UHFFFAOYSA-N
  • STL456058
  • AKOS002258277
Molecular Weight
332.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-Phenylpropionic acid, 4-benzyloxyphenyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-phenylmethoxyphenyl) 3-phenylpropanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C22H20O3/c23-22(16-11-18-7-3-1-4-8-18)25-21-14-12-20(13-15-21)24-17-19-9-5-2-6-10-19/h1-10,12-15H,11,16-17H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

ROBBAEHOOIWETD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C=C1)CCC(=O)OC2=CC=C(C=C2)OCC3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C22H20O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
332.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
332.14124450 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
332.14124450 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
35.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
375
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Semi-standard non-polar
2827

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
307788
Library
Main library
Total Peaks
32
m/z Top Peak
91
m/z 2nd Highest
200
m/z 3rd Highest
201
Thumbnail
Thumbnail

6 Chemical Vendors

7 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    3-Phenylpropionic acid, 4-benzyloxyphenyl ester
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
CONTENTS