Phthalic acid, butyl non-5-yn-3-yl ester
PubChem CID
6424006
Structure
Molecular Formula
Synonyms
- Phthalic acid, butyl non-5-yn-3-yl ester
- BEQPDAUGIWYXOF-UHFFFAOYSA-N
Molecular Weight
344.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-04-28
- Modify:2024-12-07
Chemical Structure Depiction
1-O-butyl 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C21H28O4/c1-4-7-9-10-13-17(6-3)25-21(23)19-15-12-11-14-18(19)20(22)24-16-8-5-2/h11-12,14-15,17H,4-8,13,16H2,1-3H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
BEQPDAUGIWYXOF-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCOC(=O)C1=CC=CC=C1C(=O)OC(CC)CC#CCCC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C21H28O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
344.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.9
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
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
344.19875937 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
344.19875937 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
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
471
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
1
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 2010.01.29)
NIST Number
315182
Library
Main library
Total Peaks
38
m/z Top Peak
149
m/z 2nd Highest
205
m/z 3rd Highest
150
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawPhthalic acid, butyl non-5-yn-3-yl esterhttp://www.nist.gov/srd/nist1a.cfm
- PubChem
CONTENTS