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81995-28-0 molecular structure
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2-(3-methylbutoxy)benzaldehyde

ChemBase ID: 25941
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
c1(c(OCCC(C)C)cccc1)C=O
Canonical SMILES:
O=Cc1ccccc1OCCC(C)C
InChI:
InChI=1S/C12H16O2/c1-10(2)7-8-14-12-6-4-3-5-11(12)9-13/h3-6,9-10H,7-8H2,1-2H3
InChIKey:
YWRAJEBRXBINMA-UHFFFAOYSA-N

Cite this record

CBID:25941 http://www.chembase.cn/molecule-25941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methylbutoxy)benzaldehyde
IUPAC Traditional name
2-(3-methylbutoxy)benzaldehyde
Synonyms
2-(3-Methylbutoxy)benzaldehyde
CAS Number
81995-28-0
MDL Number
MFCD03422398
PubChem SID
160989248
PubChem CID
250099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 250099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.138995  LogD (pH = 7.4) 3.138995 
Log P 3.138995  Molar Refractivity 57.5274 cm3
Polarizability 22.109388 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.765 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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