Basic information
- CAS
1595-04-6- Standard SMILES
CCCCc1cccc(C)c1- InChIKey
OAPCPUDMDJIBOQ-UHFFFAOYSA-N- Molecular formula
- C11H16
- Average molar mass
- 148.24 g/mol
- Monoisotopic mass
- 148.12520051
Names & identifiers
- Preferred name
- 1-Butyl-3-methylbenzene
- IUPAC
- 1-butyl-3-methylbenzene
- English name
- iso-Pentylbenzene
- Molecular formula
- C11H16
- Molecular weight
- 148.24
Names & synonyms
1-butyl-3-methylbenzeneBenzene, 1-butyl-3-methyl-1595-04-6DTXSID4074271RefChem:1055174DTXCID30351311-Methyl-3-n-Butylbenzenem-Butyltoluene1-butyl-3-methyl-benzeneSCHEMBL167733SCHEMBL820841SCHEMBL981813
Show more names
3-Butyltoluene
SCHEMBL1610002SCHEMBL1741603SCHEMBL1985498SCHEMBL3106109SCHEMBL5180587SCHEMBL5459240SCHEMBL9842685SCHEMBL11864057
Database identifiers
- CAS
1595-04-6- PubChem CID
- 15327
- DTXSID
DTXSID4074271- Nikkaji
- J61.499H
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 96.2
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- -44.72 °C · -44.72°C (estimate)
- Boiling point
- 205 °C · 205°C
- Density
- 0.855 · 0.8550
- refractive index
- 1.489 · 1.4890
- Henry's Law Constant
- 9.2 · 9.2×10-4 mol/(m3Pa) at 25℃, Yaws (2003)
- EPA Substance Registry System
- 1 · Benzene, 1-butyl-3-methyl- (1595-04-6)
Chemistry & industry
Suppliers2 total
Leancare Ltd.[email protected]
City Chemical LLC[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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