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4-Methylumbelliferyl Caprylate

CAT: 0572-TRC-M337645-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M337645-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20671-66-3
Synonyms
4-Methylumbelliferone Octanoate; 7-Hydroxy-4-methyl-coumarin Octanoate; 4-Methyl-2-oxo-2H-1-benzopyran-7-yl Ester Octanoic Acid
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
O=C1OC2=C(C(C)=C1)C=CC(OC(CCCCCCC)=O)=C2
Molecular Formula
C18H22O4
Molecular Weight
302.36
InChI
InChI=1S/C18H22O4/c1-3-4-5-6-7-8-17(19)21-14-9-10-15-13(2)11-18(20)22-16(15)12-14/h9-12H,3-8H2,1-2H3
Additionnal Information
IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl octanoate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Methylumbelliferyl caprylate
CAS Number20671-66-3
PubChem CID3082165
IUPAC Name(4-methyl-2-oxochromen-7-yl) octanoate
Molecular FormulaC18H22O4
Molecular Weight302.4
XLogP5
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count22
Formal Charge0
Complexity427
SMILES
CCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C18H22O4/c1-3-4-5-6-7-8-17(19)21-14-9-10-15-13(2)11-18(20)22-16(15)12-14/h9-12H,3-8H2,1-2H3
InChIKey
WZEWYQWWSCVHCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methylumbelliferyl caprylate
CAS: 20671-66-3
CID: 3082165
Formula: C18H22O4
MW: 302.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.4
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass302.15180918
Monoisotopic Mass302.15180918
Topological Polar Surface Area52.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity427
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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