3-Butylphenol
Basic information
- CAS
4074-43-5- Standard SMILES
CCCCc1cccc(O)c1- InChIKey
MQSXUKPGWMJYBT-UHFFFAOYSA-N- Molecular formula
- C10H14O
- Average molar mass
- 150.22 g/mol
- Monoisotopic mass
- 150.10446507
Overview
3-butylphenol is a member of phenols.
Names & identifiers
- Preferred name
- 3-Butylphenol
- IUPAC
- 3-butylphenol
- English name
- 3-butylphenol
- Molecular formula
- C10H14O
- Molecular weight
- 150.22
Names & synonyms
3-ButylphenolPhenol, 3-butyl-m-ButylphenolPHENOL, m-BUTYL-UNII-4750GDF6TNm-Hydroxybutylbenzene4750GDF6TNEINECS 223-790-0M-HYDROXY-N-BUTYLBENZENEDTXSID60193725RefChem:93304DTXCID00116216
Show more names
META-TERT-BUTYLPHENOL
MQSXUKPGWMJYBT-UHFFFAOYSA-N4074-43-5SCHEMBL295433SCHEMBL820750CHEMBL464392SCHEMBL1010469SCHEMBL5644855SCHEMBL5644857
Database identifiers
- CAS
4074-43-5- PubChem CID
- 19994
- DTXSID
DTXSID60193725- ChEMBL
CHEMBL464392- ChEBI
CHEBI:215759- UNII
- 4750GDF6TN
- EC Number
- 223-790-0
- Nikkaji
- J141.386D
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 101
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 46.81 °C · 46.81°C (estimate)
- Boiling point
- 247 °C · 247°C
- Density
- 0.974 · 0.9740
- refractive index
- 1.5094 · 1.5094 (estimate)
- pka
- 10.07 · 10.07±0.10(Predicted)
- FDA UNII
- 4750 GDF6TN · 4750GDF6TN
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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