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5736-91-4 molecular structure
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4-(pentyloxy)benzaldehyde

ChemBase ID: 25910
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
O=Cc1ccc(cc1)OCCCCC
Canonical SMILES:
CCCCCOc1ccc(cc1)C=O
InChI:
InChI=1S/C12H16O2/c1-2-3-4-9-14-12-7-5-11(10-13)6-8-12/h5-8,10H,2-4,9H2,1H3
InChIKey:
YAPVGSXODFOBBR-UHFFFAOYSA-N

Cite this record

CBID:25910 http://www.chembase.cn/molecule-25910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pentyloxy)benzaldehyde
IUPAC Traditional name
4-(pentyloxy)benzaldehyde
Synonyms
4-n-Amyloxybenzaldehyde
4-n-Pentyloxybenzaldehyde
4-(Pentyloxy)benzaldehyde
4-正戊氧基苯甲醛
CAS Number
5736-91-4
EC Number
227-250-5
MDL Number
MFCD00014135
Beilstein Number
642040
PubChem SID
160989217
PubChem CID
79815

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2965446  LogD (pH = 7.4) 3.2965446 
Log P 3.2965446  Molar Refractivity 57.5798 cm3
Polarizability 22.10682 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)
Boiling Point
144-147°C/1mm expand Show data source
Density
1.019 expand Show data source
Refractive Index
1.5340 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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