Mono-2-heptyl phthalate
PubChem CID
5156745
Structure
Molecular Formula
Synonyms
- mono-2-heptyl phthalate
- Mono(2-Heptyl) Phthalate
- 2-heptan-2-yloxycarbonylbenzoic Acid
- 129171-03-5
- Mono(2-Heptyl)Phthalate
Molecular Weight
264.32 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-09-26
- Modify:2025-01-25
Description
Mono-2-heptyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-heptanol.
Chemical Structure Depiction
2-heptan-2-yloxycarbonylbenzoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C15H20O4/c1-3-4-5-8-11(2)19-15(18)13-10-7-6-9-12(13)14(16)17/h6-7,9-11H,3-5,8H2,1-2H3,(H,16,17)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
NTIWNFLUZQSLDR-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H20O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- mono-2-heptyl phthalate
- Mono(2-Heptyl) Phthalate
- 2-heptan-2-yloxycarbonylbenzoic Acid
- 129171-03-5
- Mono(2-Heptyl)Phthalate
- CHEBI:132605
- phthalic acid mono-2-heptyl ester
- 2-(1-methylhexoxycarbonyl)benzoic acid
- 2-{[(heptan-2-yl)oxy]carbonyl}benzoic acid
- 1,2-benzenedicarboxylic acid mono-2-heptyl ester
- 2-(((heptan-2-yl)oxy)carbonyl)benzoic acid
- 1,2-Benzenedicarboxylic Acid 1-(1-Methylhexyl) Ester;
- SCHEMBL1014434
- NTIWNFLUZQSLDR-UHFFFAOYSA-N
- AKOS024339841
- 2-{[(1-methylhexyl)oxy]carbonyl}benzoic acid
- Q27225616
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
264.32 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
3.7
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
264.13615911 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
264.13615911 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
63.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
301
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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 2021.10.14)
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.
Same Connectivity Count
Same Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NTIWNFLUZQSLDR-UHFFFAOYSA-N
- ChEBIMono-2-heptyl phthalatehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132605
- Metabolomics Workbenchmono-2-heptyl phthalatehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=74837
- Wikidatamono-2-heptyl phthalatehttps://www.wikidata.org/wiki/Q27225616
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 396324174https://pubchem.ncbi.nlm.nih.gov/substance/396324174
CONTENTS