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Glutaric acid, 3-fluorobenzyl tetradecyl ester

PubChem CID
91707225
Structure
Glutaric acid, 3-fluorobenzyl tetradecyl ester_small.png
Molecular Formula
Synonyms
  • SWCRXJWYPNMASJ-UHFFFAOYSA-N
  • Glutaric acid, 3-fluorobenzyl tetradecyl ester
Molecular Weight
436.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-04-28
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Glutaric acid, 3-fluorobenzyl tetradecyl ester.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-O-[(3-fluorophenyl)methyl] 1-O-tetradecyl pentanedioate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C26H41FO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-30-25(28)18-15-19-26(29)31-22-23-16-14-17-24(27)21-23/h14,16-17,21H,2-13,15,18-20,22H2,1H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

SWCRXJWYPNMASJ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC1=CC(=CC=C1)F
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C26H41FO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
436.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
8.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
21
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
436.29888795 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
436.29888795 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
52.6Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
455
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2012.11.26)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Semi-standard non-polar
3105

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
376976
Library
Main library
Total Peaks
127
m/z Top Peak
115
m/z 2nd Highest
109
m/z 3rd Highest
98
Thumbnail
Thumbnail

6 Classification

6.1 PFAS and Fluorinated Organic Compounds in PubChem

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
    Glutaric acid, 3-fluorobenzyl tetradecyl ester
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
CONTENTS