2,4-Diisopropylphenol
Basic information
- CAS
2934-05-6- Standard SMILES
CC(C)c1ccc(O)c(C(C)C)c1- InChIKey
KEUMBYCOWGLRBQ-UHFFFAOYSA-N- Molecular formula
- C12H18O
- Average molar mass
- 178.27 g/mol
- Monoisotopic mass
- 178.13576519
Names & identifiers
- Preferred name
- 2,4-Diisopropylphenol
- IUPAC
- 2,4-di(propan-2-yl)phenol
- English name
- 2,4-Diisopropylphenol
- Molecular formula
- C12H18O
- Molecular weight
- 178.27
Names & synonyms
2,4-DIISOPROPYLPHENOL2934-05-6Phenol, 2,4-bis(1-methylethyl)-2,4-Bis(1-methylethyl)phenolPhenol, 2,4-diisopropyl-DTXSID7042273BRN 1864621YD41XSG2L8EINECS 220-906-1DTXCID50222734-06-00-03438 (Beilstein Handbook Reference)PROPOFOL IMPURITY A [EP IMPURITY]
Show more names
2,4-diisopropyl-pheno2,4-bis(1-Methylethyl)-2,4-bis(1-methylethyl)-phenoPhenol, 2,4-diisopropyl-PhenolPhenol,2,4-bis(1-methylethyl)-Propofol Impurity 1（Propofol EP Impurity A）
PROPOFOL IMPURITY A (EP IMPURITY)RefChem:443674220-906-12,4-di(propan-2-yl)phenolPropofol EP Impurity A2,4-bis(propan-2-yl)phenolMFCD017075362,4-Diisopropyl-phenol
Database identifiers
- CAS
2934-05-6- PubChem CID
- 18048
- DTXSID
DTXSID7042273- ChEMBL
CHEMBL29799- UNII
- YD41XSG2L8
- EC Number
- 220-906-1
- Nikkaji
- J79.307H
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Collision Cross Section146.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7042273]
Physicochemical properties
- Melting point
- 37.99 °C · 37.99°C (estimate)
- Boiling point
- 79 · 79-80 °C (lit.)
- Density
- 0.948 g/mL · 0.948 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5130(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 10.76 · 10.76±0.18(Predicted)
- form
- Liquid
- color
- Colorless to light yellow
- Water Solubility
- Sparingly soluble at water (0.25 g/L at 25°C).
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
Warning
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Phenol, 2,4-bis(1-methylethyl)-
Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- SL0800000
- hs_code
- 2907199090
- Toxicity
- mouse,LD50,intravenous,120mg/kg (120mg/kg),BEHAVIORAL: SLEEP,Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980.
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
Chemistry & industry
Applications
Uses2,4-Diisopropylphenol (Propofol EP Impurity A) is a related compound of Propofol (P829750), as an antioxidant.
Uses2,4-Diisopropylphenol may be used in the preparation of N,N-bis(3,5-diisopropyl-2-hydroxybenyl)-N′,N′-dimethyl-1,2-diaminoethane.
Uses2,4-Diisopropylphenol is a related compound of Propofol (P829750), as an antioxidant.
General Description2,4-Diisopropylphenol, commonly known as 2,4-propofol, is an isomeric form of propofol. EC50 Microtox (5min, 25°C) assay value of 2,4-diisopropylphenol is 2x10-4mM. It is formed as one of the reaction products from the reaction between boron fluoride with isopropyl phenyl ether.
Upstream & downstream products
Downstream products
Related reactions
5 records
Compound notes
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