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83803-80-9 molecular structure
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1-butyl-4-(diethoxymethyl)benzene

ChemBase ID: 145314
Molecular Formular: C15H24O2
Molecular Mass: 236.34986
Monoisotopic Mass: 236.17763001
SMILES and InChIs

SMILES:
CCCCc1ccc(cc1)C(OCC)OCC
Canonical SMILES:
CCCCc1ccc(cc1)C(OCC)OCC
InChI:
InChI=1S/C15H24O2/c1-4-7-8-13-9-11-14(12-10-13)15(16-5-2)17-6-3/h9-12,15H,4-8H2,1-3H3
InChIKey:
VZIJDIWCWDYVFM-UHFFFAOYSA-N

Cite this record

CBID:145314 http://www.chembase.cn/molecule-145314.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butyl-4-(diethoxymethyl)benzene
IUPAC Traditional name
1-butyl-4-(diethoxymethyl)benzene
Synonyms
4-Butyl-α,α-diethoxytoluene
4-Butylbenzaldehyde diethyl acetal
4-丁基-α,α-二乙氧基甲苯
4-丁基苯甲醛二乙缩醛
CAS Number
83803-80-9
EC Number
280-899-6
MDL Number
MFCD00009466
Beilstein Number
5524651
PubChem SID
24866702
162239520
PubChem CID
605679

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 605679 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6886683  LogD (pH = 7.4) 4.6886683 
Log P 4.6886683  Molar Refractivity 71.7476 cm3
Polarizability 28.212814 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
250 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.045 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.478(lit.) expand Show data source
n20/D 1.481 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
90-95% (GC) expand Show data source
Grade
technical expand Show data source
Linear Formula
CH3(CH2)3C6H4CH(OC2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 426407 external link
Other Notes
Remainder ethyl 4-butylbenzoate
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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