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2809-78-1 molecular structure
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1-ethynylcycloheptan-1-ol

ChemBase ID: 106862
Molecular Formular: C9H14O
Molecular Mass: 138.20686
Monoisotopic Mass: 138.10446507
SMILES and InChIs

SMILES:
OC1(CCCCCC1)C#C
Canonical SMILES:
C#CC1(O)CCCCCC1
InChI:
InChI=1S/C9H14O/c1-2-9(10)7-5-3-4-6-8-9/h1,10H,3-8H2
InChIKey:
QKJJSXGDSZZUKI-UHFFFAOYSA-N

Cite this record

CBID:106862 http://www.chembase.cn/molecule-106862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethynylcycloheptan-1-ol
IUPAC Traditional name
1-ethynylcycloheptan-1-ol
Synonyms
1-ETHYNYL-1-CYCLOHEPTANOL
CAS Number
2809-78-1
PubChem SID
162089054
PubChem CID
137728

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05201672 external link Add to cart Please log in.
Data Source Data ID
PubChem 137728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.682707  H Acceptors
H Donor LogD (pH = 5.5) 1.8771139 
LogD (pH = 7.4) 1.8771139  Log P 1.8771139 
Molar Refractivity 41.3463 cm3 Polarizability 16.100006 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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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