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Monocarboxyl-n-nonyl phthalate

CAT: 0013-GTR19281225-01Size: 50 mgDry Ice: NoHazardous: No
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Description
Monocarboxyl-n-nonyl phthalate is a metabolite of the phthalate ester class.
CAS Number
2042194-73-8
Smiles
O=C (O) C=1C=CC=CC1C (=O) OCCCCCCCCCC (=O) O
Molecular Formula
C18H24O6
Molecular Weight
336.38
Notes
For research use only.

Chemical Information

1,2-Benzenedicarboxylic Acid 1-(9-carboxynonyl) Ester
CAS Number2042194-73-8
PubChem CID165359567
IUPAC Name2-(9-carboxynonoxycarbonyl)benzoic acid
Molecular FormulaC18H24O6
Molecular Weight336.4
XLogP4
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count24
Formal Charge0
Complexity406
SMILES
C1=CC=C(C(=C1)C(=O)O)C(=O)OCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H24O6/c19-16(20)12-6-4-2-1-3-5-9-13-24-18(23)15-11-8-7-10-14(15)17(21)22/h7-8,10-11H,1-6,9,12-13H2,(H,19,20)(H,21,22)
InChIKey
VOQHUNINQWWRTN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Benzenedicarboxylic Acid 1-(9-carboxynonyl) Ester
CAS: 2042194-73-8
CID: 165359567
Formula: C18H24O6
MW: 336.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass336.15728848
Monoisotopic Mass336.15728848
Topological Polar Surface Area101 Ų
Heavy Atom Count24
Formal Charge0
Complexity406
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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