Basic information
- CAS
100319-40-2- Standard SMILES
CCc1ccc(CC(C)C)cc1- InChIKey
FMHWAAZOTFVMKR-UHFFFAOYSA-N- Molecular formula
- C12H18
- Average molar mass
- 162.27 g/mol
- Monoisotopic mass
- 162.14085057
Names & identifiers
- Preferred name
- 1-Ethyl-4-isobutylbenzene
- IUPAC
- 1-ethyl-4-(2-methylpropyl)benzene
- English name
- 1-Ethyl-4-(2-methylpropyl)benzene
- Molecular formula
- C12H18
- Molecular weight
- 162.27
Names & synonyms
1-Ethyl-4-isobutylbenzene100319-40-21-ethyl-4-(2-methylpropyl)benzeneY4SL7ZD6Z3DTXSID00341920RefChem:1055439DTXCID90293000Ibuprofen Impurity 28MFCD08275587p-IsobutylethylbenzeneBenzene, 1-ethyl-4-(2-methylpropyl)-1-ethyl-4-isobutyl-benzene
Show more names
-diacetateIBUPROFEN IMP B2Levodopa Impurity 224-Isobutylethylbenzol-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine2'1-Ethyl-4-isobutylbenzene Analyze the standard sample
1-(4'-Isobutylphenyl)ethane1-Ethyl-4-isobutylbenzene #Benzene, 1-ethyl-4-isobutyl-SCHEMBL1114509SCHEMBL1114511SCHEMBL1178159SCHEMBL6616424SCHEMBL17845234
Database identifiers
- CAS
100319-40-2- PubChem CID
- 576929
- DTXSID
DTXSID00341920- UNII
- Y4SL7ZD6Z3
- EC Number
- 641-457-1
- Nikkaji
- J495.950G
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 107
Physicochemical properties
- Boiling point
- 211 °C · 211 °C
- Density
- 0.861 · 0.861±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- liquid
- Appearance
- Colorless to light yellow Liquid
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- WGK Germany
- 3 · WGK 3
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- wgk
- WGK 3
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Applications
Uses1-Ethyl-4-isobutylbenzene is produced from the reductive deoxygenation of 4''-Isobutylacetophenone (I780065), a degradation product of Ibuprofen in tablets, which is a known toxin.
Upstream & downstream products
Downstream products
Suppliers26 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
河北明吉化工科技有限公司13731109507
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
常州宣叶科技有限公司15195022192 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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