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26537-19-9 molecular structure
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methyl 4-tert-butylbenzoate

ChemBase ID: 85453
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)C(C)(C)C)OC
Canonical SMILES:
COC(=O)c1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3
InChIKey:
UPIJOAFHOIWPLT-UHFFFAOYSA-N

Cite this record

CBID:85453 http://www.chembase.cn/molecule-85453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-tert-butylbenzoate
IUPAC Traditional name
methyl 4-tert-butylbenzoate
Synonyms
Methyl 4-tert-butylbenzoate
4-tert-Butylbenzoic acid methyl ester
methyl 4-(tert-butyl)benzoate
4-叔丁基苯甲酸甲酯
CAS Number
26537-19-9
EC Number
247-768-5
MDL Number
MFCD00008835
PubChem SID
24850215
162072569
PubChem CID
97433

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.521779  LogD (pH = 7.4) 3.521779 
Log P 3.521779  Molar Refractivity 56.7492 cm3
Polarizability 22.034643 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
122-124 °C/9 mmHg(lit.) expand Show data source
122-124°C/10mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.995 expand Show data source
0.995 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5100 expand Show data source
n20/D 1.51(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98+% expand Show data source
99% expand Show data source
Linear Formula
(CH3)3CC6H4CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 167533 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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