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5-Methylchroman-4-one

CAT: 0127-OR83170-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR83170-01Size:100 mg
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CAS Number
18385-68-7
MDL Number
MFCD16877044
Purity
95%
Smiles
O=C1CCOC2=CC=CC(C)=C12

Chemical Information

5-Methylchroman-4-one
CAS Number18385-68-7
PubChem CID46742702
IUPAC Name5-methyl-2,3-dihydrochromen-4-one
Molecular FormulaC10H10O2
Molecular Weight162.18
XLogP1.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity188
SMILES
CC1=C2C(=O)CCOC2=CC=C1
InChI
InChI=1S/C10H10O2/c1-7-3-2-4-9-10(7)8(11)5-6-12-9/h2-4H,5-6H2,1H3
InChIKey
ZFVQMWINGWSVPO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Methylchroman-4-one
CAS: 18385-68-7
CID: 46742702
Formula: C10H10O2
MW: 162.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight162.18
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass162.068079557
Monoisotopic Mass162.068079557
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity188
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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