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5396-61-2 molecular structure
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3-ethylhept-1-yn-3-ol

ChemBase ID: 112833
Molecular Formular: C9H16O
Molecular Mass: 140.22274
Monoisotopic Mass: 140.12011513
SMILES and InChIs

SMILES:
CCCCC(O)(CC)C#C
Canonical SMILES:
CCCCC(C#C)(CC)O
InChI:
InChI=1S/C9H16O/c1-4-7-8-9(10,5-2)6-3/h2,10H,4,6-8H2,1,3H3
InChIKey:
TXCLTIFWSNGTIK-UHFFFAOYSA-N

Cite this record

CBID:112833 http://www.chembase.cn/molecule-112833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethylhept-1-yn-3-ol
IUPAC Traditional name
3-ethylhept-1-yn-3-ol
Synonyms
3-ETHYL-1-HEPTYN-3-OL
CAS Number
5396-61-2
PubChem SID
162097611
PubChem CID
220863

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05226054 external link Add to cart Please log in.
Data Source Data ID
PubChem 220863 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.462248  H Acceptors
H Donor LogD (pH = 5.5) 2.3408399 
LogD (pH = 7.4) 2.3408399  Log P 2.3408399 
Molar Refractivity 43.1485 cm3 Polarizability 16.833944 Å3
Polar Surface Area 20.23 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 - 05226054 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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