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1-Pyrenedecanoic Acid

CAT: 0572-TRC-P989318-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P989318-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
64701-47-9
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
OC(=O)CCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
Molecular Formula
C26 H28 O2
Molecular Weight
372.499
InChI
InChI=1S/C26H28O2/c27-24(28)12-7-5-3-1-2-4-6-9-19-13-14-22-16-15-20-10-8-11-21-17-18-23(19)26(22)25(20)21/h8,10-11,13-18H,1-7,9,12H2,(H,27,28)
Additionnal Information
IUPAC name: 10-pyren-1-yldecanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Pyrenedecanoic acid
CAS Number64701-47-9
PubChem CID162908
IUPAC Name10-pyren-1-yldecanoic acid
Molecular FormulaC26H28O2
Molecular Weight372.5
XLogP8.4
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Heavy Atom Count28
Formal Charge0
Complexity501
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCCCCCCC(=O)O
InChI
InChI=1S/C26H28O2/c27-24(28)12-7-5-3-1-2-4-6-9-19-13-14-22-16-15-20-10-8-11-21-17-18-23(19)26(22)25(20)21/h8,10-11,13-18H,1-7,9,12H2,(H,27,28)
InChIKey
PIMKEUIWMFJVNB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyrenedecanoic acid
CAS: 64701-47-9
CID: 162908
Formula: C26H28O2
MW: 372.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.5
XLogP38.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Exact Mass372.208930132
Monoisotopic Mass372.208930132
Topological Polar Surface Area37.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity501
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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