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2049-95-8 molecular structure
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(2-methylbutan-2-yl)benzene

ChemBase ID: 112706
Molecular Formular: C11H16
Molecular Mass: 148.24474
Monoisotopic Mass: 148.12520051
SMILES and InChIs

SMILES:
CCC(C)(C)c1ccccc1
Canonical SMILES:
CCC(c1ccccc1)(C)C
InChI:
InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKey:
QHTJSSMHBLGUHV-UHFFFAOYSA-N

Cite this record

CBID:112706 http://www.chembase.cn/molecule-112706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-methylbutan-2-yl)benzene
IUPAC Traditional name
benzene, (1,1-dimethylpropyl)-
Synonyms
tert-AMYLBENZENE
(2-methylbutan-2-yl)benzene
tert-Amylbenzene
2-Methyl-2-phenylbutane
tert-Pentylbenzene
tert-Pentylbenzene
叔戊基苯
CAS Number
2049-95-8
EC Number
218-076-0
MDL Number
MFCD00015187
Beilstein Number
2039053
PubChem SID
162097817
PubChem CID
16295

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9628708  LogD (pH = 7.4) 3.9628708 
Log P 3.9628708  Molar Refractivity 49.3249 cm3
Polarizability 19.547234 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
188-191°C expand Show data source
Flash Point
65°C(149°F) expand Show data source
Density
0.870 expand Show data source
Refractive Index
1.4960 expand Show data source
Hydrophobicity(logP)
4.497 expand Show data source
RTECS
DA6720000 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05225436 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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