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Monocarboxyisoundecyl Phthalate

CAT: 0572-TRC-M525595-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M525595-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2742988-70-9
Synonyms
1-(9-Carboxy-1-methylnonyl) 1,2-benzenedicarboxylate
Hazard Statement
No Data Available
Smiles
O=C(C1=CC=CC=C1C(O)=O)OC(CCCCCCCCC(O)=O)C
Molecular Formula
C19H26O6
Molecular Weight
350.41
InChI
InChI=1S/C19H26O6/c1-14(10-6-4-2-3-5-7-13-17(20)21)25-19(24)16-12-9-8-11-15(16)18(22)23/h8-9,11-12,14H,2-7,10,13H2,1H3,(H,20,21)(H,22,23)
Additionnal Information
IUPAC name: 2-(((10-carboxydecan-2-yl)oxy)carbonyl)benzoic acid
Shipping Conditions
Room Temperature

Chemical Information

Monocarboxyisoundecyl Phthalate
CAS Number2742988-70-9
PubChem CID171380361
IUPAC Name2-(10-carboxydecan-2-yloxycarbonyl)benzoic acid
Molecular FormulaC19H26O6
Molecular Weight350.4
XLogP4.5
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count25
Formal Charge0
Complexity434
SMILES
CC(CCCCCCCCC(=O)O)OC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C19H26O6/c1-14(10-6-4-2-3-5-7-13-17(20)21)25-19(24)16-12-9-8-11-15(16)18(22)23/h8-9,11-12,14H,2-7,10,13H2,1H3,(H,20,21)(H,22,23)
InChIKey
CSIFHYZSZCLQLG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Monocarboxyisoundecyl Phthalate
CAS: 2742988-70-9
CID: 171380361
Formula: C19H26O6
MW: 350.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.4
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass350.17293854
Monoisotopic Mass350.17293854
Topological Polar Surface Area101 Ų
Heavy Atom Count25
Formal Charge0
Complexity434
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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