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38002-95-8 molecular structure
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3-[(2-methylprop-2-en-1-yl)oxy]benzaldehyde

ChemBase ID: 30716
Molecular Formular: C11H12O2
Molecular Mass: 176.21178
Monoisotopic Mass: 176.08372962
SMILES and InChIs

SMILES:
C(=C)(COc1cc(C=O)ccc1)C
Canonical SMILES:
O=Cc1cccc(c1)OCC(=C)C
InChI:
InChI=1S/C11H12O2/c1-9(2)8-13-11-5-3-4-10(6-11)7-12/h3-7H,1,8H2,2H3
InChIKey:
HKEUNLNJRSTCMJ-UHFFFAOYSA-N

Cite this record

CBID:30716 http://www.chembase.cn/molecule-30716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-methylprop-2-en-1-yl)oxy]benzaldehyde
IUPAC Traditional name
3-[(2-methylprop-2-en-1-yl)oxy]benzaldehyde
Synonyms
3-(2-Methyl-allyloxy)-benzaldehyde
3-[(2-methyl-2-propen-1-yl)oxy]benzaldehyde
CAS Number
38002-95-8
MDL Number
MFCD07392462
PubChem SID
160994023
PubChem CID
6488578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6488578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.502688  LogD (pH = 7.4) 2.502688 
Log P 2.502688  Molar Refractivity 52.5499 cm3
Polarizability 20.024445 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
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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