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6-Ethylchroman-4-one

CAT: 0127-OR1050742-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1050742-01Size:100 mg
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CAS Number
672904-14-2
MDL Number
MFCD03789268
Purity
95%
Smiles
O=C1CCOC2=C1C=C(CC)C=C2

Chemical Information

6-Ethylchroman-4-one
CAS Number672904-14-2
PubChem CID21390966
IUPAC Name6-ethyl-2,3-dihydrochromen-4-one
Molecular FormulaC11H12O2
Molecular Weight176.21
XLogP2.2
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity200
SMILES
CCC1=CC2=C(C=C1)OCCC2=O
InChI
InChI=1S/C11H12O2/c1-2-8-3-4-11-9(7-8)10(12)5-6-13-11/h3-4,7H,2,5-6H2,1H3
InChIKey
RIOPQFHGBYBLIQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Ethylchroman-4-one
CAS: 672904-14-2
CID: 21390966
Formula: C11H12O2
MW: 176.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight176.21
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass176.083729621
Monoisotopic Mass176.083729621
Topological Polar Surface Area26.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity200
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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