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6-Benzoylhexanoic acid

CAT: 0127-BUP23532-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP23532-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
7472-43-7
Purity
≥95%
Smiles
OC (=O) CCCCCC (=O) c1ccccc1

Chemical Information

7-Oxo-7-phenylheptanoic acid
CAS Number7472-43-7
PubChem CID344830
IUPAC Name7-oxo-7-phenylheptanoic acid
Molecular FormulaC13H16O3
Molecular Weight220.26
XLogP2.3
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count16
Formal Charge0
Complexity229
SMILES
C1=CC=C(C=C1)C(=O)CCCCCC(=O)O
InChI
InChI=1S/C13H16O3/c14-12(11-7-3-1-4-8-11)9-5-2-6-10-13(15)16/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16)
InChIKey
DOQWHEUDAHLEPT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Oxo-7-phenylheptanoic acid
CAS: 7472-43-7
CID: 344830
Formula: C13H16O3
MW: 220.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight220.26
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass220.109944368
Monoisotopic Mass220.109944368
Topological Polar Surface Area54.4 Ų
Heavy Atom Count16
Formal Charge0
Complexity229
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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