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18341-84-9 molecular structure
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1-(adamantan-1-yl)propan-1-ol

ChemBase ID: 113113
Molecular Formular: C13H22O
Molecular Mass: 194.31318
Monoisotopic Mass: 194.16706532
SMILES and InChIs

SMILES:
C12(CC3CC(C2)CC(C1)C3)C(O)CC
Canonical SMILES:
CCC(C12CC3CC(C2)CC(C1)C3)O
InChI:
InChI=1S/C13H22O/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12,14H,2-8H2,1H3
InChIKey:
MOIZSTYCKHOFQK-UHFFFAOYSA-N

Cite this record

CBID:113113 http://www.chembase.cn/molecule-113113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(adamantan-1-yl)propan-1-ol
IUPAC Traditional name
1-(adamantan-1-yl)propan-1-ol
Synonyms
1-Adamantan-1-yl-propan-1-ol
CAS Number
18341-84-9
PubChem SID
162097752
PubChem CID
584510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F0035-0009 external link Add to cart Please log in.
Data Source Data ID
PubChem 584510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.81869  H Acceptors
H Donor LogD (pH = 5.5) 2.8464098 
LogD (pH = 7.4) 2.84641  Log P 2.84641 
Molar Refractivity 57.3886 cm3 Polarizability 23.111126 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
3.302 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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