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3,4-Dimethylumbelliferone

CAT: 0572-TRC-D479748-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D479748-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2107-78-0
Synonyms
7-Hydroxy-3,4-dimethyl-2H-chromen-2-one; 7-hydroxy-3,4-dimethyl-2H-1-benzopyran-2-one; 3,4-dimethyl-7-hydroxycoumarin
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC1=C(C)c2ccc(O)cc2OC1=O
Molecular Formula
C11 H10 O3
Molecular Weight
190.195
InChI
InChI=1S/C11H10O3/c1-6-7(2)11(13)14-10-5-8(12)3-4-9(6)10/h3-5,12H,1-2H3
Additionnal Information
IUPAC name: 7-hydroxy-3,4-dimethylchromen-2-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

7-hydroxy-3,4-dimethyl-2H-chromen-2-one
CAS Number2107-78-0
PubChem CID5412990
IUPAC Name7-hydroxy-3,4-dimethylchromen-2-one
Molecular FormulaC11H10O3
Molecular Weight190.19
XLogP2.3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity293
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)O)C
InChI
InChI=1S/C11H10O3/c1-6-7(2)11(13)14-10-5-8(12)3-4-9(6)10/h3-5,12H,1-2H3
InChIKey
QEEXKPYVMOIPKR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-hydroxy-3,4-dimethyl-2H-chromen-2-one
CAS: 2107-78-0
CID: 5412990
Formula: C11H10O3
MW: 190.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight190.19
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass190.062994177
Monoisotopic Mass190.062994177
Topological Polar Surface Area46.5 Ų
Heavy Atom Count14
Formal Charge0
Complexity293
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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