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2049-94-7 molecular structure
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(3-methylbutyl)benzene

ChemBase ID: 85835
Molecular Formular: C11H16
Molecular Mass: 148.24474
Monoisotopic Mass: 148.12520051
SMILES and InChIs

SMILES:
CC(CCc1ccccc1)C
Canonical SMILES:
CC(CCc1ccccc1)C
InChI:
InChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey:
XNXIYYFOYIUJIW-UHFFFAOYSA-N

Cite this record

CBID:85835 http://www.chembase.cn/molecule-85835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methylbutyl)benzene
IUPAC Traditional name
benzene, (3-methylbutyl)-
Synonyms
1-isopentylbenzene
(3-Methyl-1-butyl)benzene
Isoamylbenzene
Isopentylbenzene
(3-methylbutyl)benzene
(3-甲基-1-丁基)苯
异戊苯
异戊基苯
CAS Number
2049-94-7
EC Number
218-075-5
MDL Number
MFCD00008948
Beilstein Number
1855612
PubChem SID
24881312
162072951
PubChem CID
16294

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1073923  LogD (pH = 7.4) 4.1073923 
Log P 4.1073923  Molar Refractivity 49.4508 cm3
Polarizability 19.54899 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)
Melting Point
74 - 76°C expand Show data source
Boiling Point
197 °C(lit.) expand Show data source
Flash Point
149 °F expand Show data source
65 °C expand Show data source
Density
0.854 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.486 expand Show data source
Hydrophobicity(logP)
4.627 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥97.0% expand Show data source
95% expand Show data source
97% expand Show data source
Linear Formula
C6H5CH2CH2CH(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 59110 external link
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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