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27174-71-6 molecular structure
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methyl 2-(adamantan-1-yl)acetate

ChemBase ID: 58475
Molecular Formular: C13H20O2
Molecular Mass: 208.2967
Monoisotopic Mass: 208.14632988
SMILES and InChIs

SMILES:
C1C2CC3(CC1CC(C3)C2)CC(=O)OC
Canonical SMILES:
COC(=O)CC12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C13H20O2/c1-15-12(14)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3
InChIKey:
MZIVXJGBKLZCKF-UHFFFAOYSA-N

Cite this record

CBID:58475 http://www.chembase.cn/molecule-58475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(adamantan-1-yl)acetate
IUPAC Traditional name
methyl 2-(adamantan-1-yl)acetate
Synonyms
Methyl 1-adamantylacetate
Methyl adamant-1-ylacetate
CAS Number
27174-71-6
MDL Number
MFCD01073581
PubChem SID
162063238
PubChem CID
141339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 141339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4583046  LogD (pH = 7.4) 2.4583046 
Log P 2.4583046  Molar Refractivity 57.7066 cm3
Polarizability 23.250896 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
86°C/0.3mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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