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6-Methylcoumarin

CAT: 0804-HY-N1406-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0804-HY-N1406-01Size:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
6-Methylcoumarin is a synthetic fragrance widely used in cosmetics.
CAS Number
92-48-8
UNSPSC
12352005
Hazard Statement
H302, H317, H334
Target
Others
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/6-Methylcoumarin.html
Purity
99.98
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C1C=CC2=CC(C)=CC=C2O1
Molecular Formula
C10H8O2
Molecular Weight
160.17
Precautions
H302, H317, H334
References & Citations
[1]Toyooka T, et al. Phosphorylation of histone H2AX is a powerful tool for detecting chemical photogenotoxicity. J Invest Dermatol. 2011 Jun;131 (6) :1313-21.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

6-Methylcoumarin

6-methylcoumarin is a member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a fragrance and an allergen.

CAS Number92-48-8
PubChem CID7092
IUPAC Name6-methylchromen-2-one
Molecular FormulaC10H8O2
Molecular Weight160.17
XLogP1.8
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity220
SMILES
CC1=CC2=C(C=C1)OC(=O)C=C2
InChI
InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
InChIKey
FXFYOPQLGGEACP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Methylcoumarin
CAS: 92-48-8
CID: 7092
Formula: C10H8O2
MW: 160.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.17
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass160.052429494
Monoisotopic Mass160.052429494
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity220
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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