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20671-66-3 molecular structure
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4-methyl-2-oxo-2H-chromen-7-yl octanoate

ChemBase ID: 102618
Molecular Formular: C18H22O4
Molecular Mass: 302.36488
Monoisotopic Mass: 302.15180918
SMILES and InChIs

SMILES:
CCCCCCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2
Canonical SMILES:
CCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
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

Cite this record

CBID:102618 http://www.chembase.cn/molecule-102618.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-oxo-2H-chromen-7-yl octanoate
IUPAC Traditional name
4-methyl-2-oxochromen-7-yl octanoate
Synonyms
4-MUCA
4-METHYLUMBELLIFERYL-2-DECANOATE
4-METHYLUMBELLIFERYL CAPRYLATE
CAS Number
20671-66-3
PubChem SID
162091226
PubChem CID
3082165

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02102355 external link Add to cart Please log in.
Data Source Data ID
PubChem 3082165 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6133943  LogD (pH = 7.4) 4.6133943 
Log P 4.6133943  Molar Refractivity 84.5949 cm3
Polarizability 33.013348 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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