Octan-2-ylbenzene
Basic information
- CAS
777-22-0- Standard SMILES
CCCCCCC(C)c1ccccc1- InChIKey
GTYIGAUPHJCMLF-UHFFFAOYSA-N- Molecular formula
- C14H22
- Average molar mass
- 190.32 g/mol
- Monoisotopic mass
- 190.1721507
Names & identifiers
- Preferred name
- Octan-2-ylbenzene
- IUPAC
- octan-2-ylbenzene
- English name
- (1-Methylheptyl)benzene.
- Molecular formula
- C14H22
- Molecular weight
- 190.32
Names & synonyms
octan-2-ylbenzene777-22-0DTXSID901321244RefChem:1093792DTXCID6017506582-PhenyloctaneOctane, 2-phenyl-(1-Methylheptyl)benzeneBenzene, (1-methylheptyl)-(methylheptyl)benzene(octan-2-yl)benzeneNSC123361
Show more names
(1-Methylheptyl)benzene.
(1-Methylheptyl)benzene #SCHEMBL815938SCHEMBL982032SCHEMBL3080030SCHEMBL3391511SCHEMBL5265204SCHEMBL7568454SCHEMBL10972838
Database identifiers
- CAS
777-22-0- PubChem CID
- 276115
- DTXSID
DTXSID901321244- Nikkaji
- J114.107D
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 122
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -38.9 °C · -38.9°C
- Boiling point
- 260.85 °C · 260.85°C (estimate)
- Density
- 0.8685 · 0.8685
- refractive index
- 1.4837 · 1.4837
- Water Solubility
- 301.7 ug/L · 301.7ug/L(temperature not stated)
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Compound notes
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