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624-42-0 molecular structure
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6-methylheptan-3-one

ChemBase ID: 110661
Molecular Formular: C8H16O
Molecular Mass: 128.21204
Monoisotopic Mass: 128.12011513
SMILES and InChIs

SMILES:
CCC(=O)CCC(C)C
Canonical SMILES:
CCC(=O)CCC(C)C
InChI:
InChI=1S/C8H16O/c1-4-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKey:
CCCIYAQYQZQDIZ-UHFFFAOYSA-N

Cite this record

CBID:110661 http://www.chembase.cn/molecule-110661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methylheptan-3-one
IUPAC Traditional name
ethyl isoamyl ketone
Synonyms
5-Methyl-3-heptanone
ETHYL ISOAMYL KETONE
CAS Number
624-42-0
PubChem SID
162088961
PubChem CID
12210

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215862 external link Add to cart Please log in.
Data Source Data ID
PubChem 12210 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.683508  LogD (pH = 7.4) 2.683508 
Log P 2.683508  Molar Refractivity 39.1992 cm3
Polarizability 15.542171 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 - 05215862 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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