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774-65-2 molecular structure
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tert-butyl benzoate

ChemBase ID: 110620
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)OC(C)(C)C
InChI:
InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKey:
LYDRKKWPKKEMNZ-UHFFFAOYSA-N

Cite this record

CBID:110620 http://www.chembase.cn/molecule-110620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl benzoate
IUPAC Traditional name
tert-butyl benzoate
Synonyms
tert-BUTYL BENZOATE
CAS Number
774-65-2
PubChem SID
162090512
PubChem CID
69886

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215737 external link Add to cart Please log in.
Data Source Data ID
PubChem 69886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0306823  LogD (pH = 7.4) 3.0306823 
Log P 3.0306823  Molar Refractivity 51.8889 cm3
Polarizability 20.271439 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215737 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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