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81995-29-1 molecular structure
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5-chloro-2-(3-methylbutoxy)benzaldehyde

ChemBase ID: 26011
Molecular Formular: C12H15ClO2
Molecular Mass: 226.6993
Monoisotopic Mass: 226.0760574
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Cl)OCCC(C)C)C=O
Canonical SMILES:
O=Cc1cc(Cl)ccc1OCCC(C)C
InChI:
InChI=1S/C12H15ClO2/c1-9(2)5-6-15-12-4-3-11(13)7-10(12)8-14/h3-4,7-9H,5-6H2,1-2H3
InChIKey:
UEQAKLJVVSXIMK-UHFFFAOYSA-N

Cite this record

CBID:26011 http://www.chembase.cn/molecule-26011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-(3-methylbutoxy)benzaldehyde
IUPAC Traditional name
5-chloro-2-(3-methylbutoxy)benzaldehyde
Synonyms
5-Chloro-2-(3-methylbutoxy)benzaldehyde
CAS Number
81995-29-1
MDL Number
MFCD03422444
PubChem SID
160989318
PubChem CID
3772370

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3772370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7430396  LogD (pH = 7.4) 3.7430396 
Log P 3.7430396  Molar Refractivity 62.3322 cm3
Polarizability 23.970146 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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