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20809-46-5 molecular structure
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7-methyloctan-4-one

ChemBase ID: 109773
Molecular Formular: C9H18O
Molecular Mass: 142.23862
Monoisotopic Mass: 142.1357652
SMILES and InChIs

SMILES:
CCCC(=O)CCC(C)C
Canonical SMILES:
CCCC(=O)CCC(C)C
InChI:
InChI=1S/C9H18O/c1-4-5-9(10)7-6-8(2)3/h8H,4-7H2,1-3H3
InChIKey:
JUTSLBALKVVBQM-UHFFFAOYSA-N

Cite this record

CBID:109773 http://www.chembase.cn/molecule-109773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methyloctan-4-one
IUPAC Traditional name
4-octanone, 7-methyl-
Synonyms
ISOAMYL n-PROPYL KETONE
CAS Number
20809-46-5
PubChem SID
162088942
PubChem CID
30313

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05212526 external link Add to cart Please log in.
Data Source Data ID
PubChem 30313 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1280766  LogD (pH = 7.4) 3.1280766 
Log P 3.1280766  Molar Refractivity 43.8002 cm3
Polarizability 17.387396 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05212526 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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