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80910-10-7 molecular structure
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2-[(1,2,3,4-tetrahydronaphthalen-1-yloxy)methyl]oxirane

ChemBase ID: 234392
Molecular Formular: C13H16O2
Molecular Mass: 204.26494
Monoisotopic Mass: 204.11502975
SMILES and InChIs

SMILES:
O1C(C1)COC1c2c(CCC1)cccc2
Canonical SMILES:
c1ccc2c(c1)C(CCC2)OCC1CO1
InChI:
InChI=1S/C13H16O2/c1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11/h1-2,4,6,11,13H,3,5,7-9H2
InChIKey:
CXCMOHXVOQEOBF-UHFFFAOYSA-N

Cite this record

CBID:234392 http://www.chembase.cn/molecule-234392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1,2,3,4-tetrahydronaphthalen-1-yloxy)methyl]oxirane
IUPAC Traditional name
2-[(1,2,3,4-tetrahydronaphthalen-1-yloxy)methyl]oxirane
Synonyms
2-[(1,2,3,4-tetrahydronaphthalen-1-yloxy)methyl]oxirane
CAS Number
80910-10-7
MDL Number
MFCD06357352
PubChem SID
164290302
PubChem CID
3819813

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09435 external link Add to cart Please log in.
Data Source Data ID
PubChem 3819813 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6790822  LogD (pH = 7.4) 2.6790822 
Log P 2.6790822  Molar Refractivity 58.5516 cm3
Polarizability 23.061424 Å3 Polar Surface Area 21.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.614 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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