Basic information
- CAS
2049-94-7- Standard SMILES
CC(C)CCc1ccccc1- InChIKey
XNXIYYFOYIUJIW-UHFFFAOYSA-N- Molecular formula
- C11H16
- Average molar mass
- 148.24 g/mol
- Monoisotopic mass
- 148.12520051
Names & identifiers
- Preferred name
- Isopentylbenzene
- IUPAC
- 3-methylbutylbenzene
- English name
- Isoamylbenzene
- Molecular formula
- C11H16
- Molecular weight
- 148.24
Names & synonyms
Isopentylbenzene2049-94-7Isoamylbenzene(3-METHYLBUTYL)BENZENEBenzene, (3-methylbutyl)-3-methylbutylbenzeneBenzene, isopentyl-3-Methyl-1-phenylbutaneD6FF9OY109EINECS 218-075-5NSC-62142UNII-D6FF9OY109
Show more names
(3-METHYL-1-BUTYL)BENZENEMethylbutylbenzene1-ISOPENTYLBENZENEGlycerol Impurity 74ISOPENTYLBENZENE, 95%+
DTXSID30174465NSC 62142RefChem:149726DTXCID8096956218-075-5InChI=1/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2HXNXIYYFOYIUJIW-UHFFFAOYSA-N1-Phenyl-3-methylbutane
Database identifiers
- CAS
2049-94-7- PubChem CID
- 16294
- DTXSID
DTXSID30174465- UNII
- D6FF9OY109
- EC Number
- 218-075-5
- Nikkaji
- J95.689I
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 88.2
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- -44.72 °C · -44.72°C (estimate)
- Boiling point
- 197 °C · 197 °C (lit.)
- Density
- 0.854 g/mL · 0.854 g/mL at 20 °C (lit.)
- refractive index
- 20 · n20/D 1.486
- Flash point
- 65 °C · 65 °C
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- color
- Colorless to Almost colorless
- BRN
- 1855612 · 1855612
- Henry's Law Constant
- 3.9 · 3.9×10-4 mol/(m3Pa) at 25℃, Yaws (2003)
- 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
- SMILES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 92.6% (25 of 27) of all reports.
Not Classified
Aggregated GHS information provided per 27 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationIsopentylbenzene: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 2902.90.3050
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H227-H335-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P210-P280-P370+P378-P403+P235-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses(3-Methylbutyl)benzene can be used as an oily ink compositions for ball-point pens.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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