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22026-13-7 molecular structure
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heptadecan-6-one

ChemBase ID: 110576
Molecular Formular: C17H34O
Molecular Mass: 254.45126
Monoisotopic Mass: 254.26096571
SMILES and InChIs

SMILES:
CCCCCCCCCCCC(=O)CCCCC
Canonical SMILES:
CCCCCCCCCCCC(=O)CCCCC
InChI:
InChI=1S/C17H34O/c1-3-5-7-8-9-10-11-12-14-16-17(18)15-13-6-4-2/h3-16H2,1-2H3
InChIKey:
LRVKCBZAFZUCCB-UHFFFAOYSA-N

Cite this record

CBID:110576 http://www.chembase.cn/molecule-110576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
heptadecan-6-one
IUPAC Traditional name
heptadecan-6-one
Synonyms
6-HEPTADECANONE
CAS Number
22026-13-7
PubChem SID
162088952
PubChem CID
89157

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215590 external link Add to cart Please log in.
Data Source Data ID
PubChem 89157 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.8421755  LogD (pH = 7.4) 6.8421755 
Log P 6.8421755  Molar Refractivity 80.6606 cm3
Polarizability 32.15646 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

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 - 05215590 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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