3-Ethyl-5-methylphenol
Basic information
- CAS
698-71-5- Standard SMILES
CCc1cc(C)cc(O)c1- InChIKey
XTCHLXABLZQNNN-UHFFFAOYSA-N- Molecular formula
- C9H12O
- Average molar mass
- 136.19 g/mol
- Monoisotopic mass
- 136.088815
Overview
3-Ethyl-5-methylphenol is a hydroxytoluene.
Names & identifiers
- Preferred name
- 3-Ethyl-5-methylphenol
- IUPAC
- 3-ethyl-5-methylphenol
- English name
- 3-Ethyl-5-methylphenol
- Molecular formula
- C9H12O
- Molecular weight
- 136.19
Names & synonyms
3-ETHYL-5-METHYLPHENOL698-71-5m-Cresol, 5-ethyl-3-Methyl-5-ethylphenolPhenol, 3-ethyl-5-methyl-1-Hydroxy-3-methyl-5-ethylbenzeneUNII-ZV1NMG73ZTZV1NMG73ZTNSC 8885NSC-8885EINECS 211-818-4NSC 62673
Show more names
5-ethyl-m-cresol3-ethyl-5-methylphenol sky3-Ethyl-5-methylphenol in isooctane
NSC-62673AI3-24210DTXSID60220101RefChem:93843m-Cresol, 5-ethyl-(8CI)DTXCID20142592Phenol, 3-ethyl-5-methyl-(9CI)211-818-4
Database identifiers
- CAS
698-71-5- PubChem CID
- 12775
- DTXSID
DTXSID60220101- ChEBI
CHEBI:196443- UNII
- ZV1NMG73ZT
- EC Number
- 211-818-4
- Nikkaji
- J44.154F
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 101
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Solubility2.32 mg/mL at 25 °C
Melting Point54 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 55 °C · 55°C
- Boiling point
- 236 °C · 236°C
- Density
- 0.9809 · 0.9809 (estimate)
- refractive index
- 1.5116 · 1.5116 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 10.18 · 10.18±0.10(Predicted)
- Appearance
- Light yellow to yellow Solid
- Water Solubility
- 2.315 g/L · 2.315g/L(25 ºC)
- Henry's Law Constant
- 1.5 · 1.5×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2907199090
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS09
- Hazard statements
- H302-H315-H318-H335-H400
- Precautionary statements
- P261-P273-P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Related reactions
3 records
Compound notes
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