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2,4-Diisopropylphenol

CAT: 0572-TRC-D455290-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D455290-5GSize:5 g
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CAS Number
2934-05-6
Synonyms
2,4-Bis(1-methylethyl)phenol; Propofol Imp. A (EP); Propofol Impurity A
Hazard Statement
Harmful if swallowed; UN number: UN3082; Packing Group: III
Smiles
CC(C)c1ccc(O)c(c1)C(C)C
Molecular Formula
C12 H18 O
Molecular Weight
178.27
InChI
InChI=1S/C12H18O/c1-8(2)10-5-6-12(13)11(7-10)9(3)4/h5-9,13H,1-4H3
Additionnal Information
IUPAC name: 2,4-di(propan-2-yl)phenol
Shipping Conditions
Room Temperature

Chemical Information

2,4-Diisopropylphenol
CAS Number2934-05-6
PubChem CID18048
IUPAC Name2,4-di(propan-2-yl)phenol
Molecular FormulaC12H18O
Molecular Weight178.27
XLogP3.8
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity151
SMILES
CC(C)C1=CC(=C(C=C1)O)C(C)C
InChI
InChI=1S/C12H18O/c1-8(2)10-5-6-12(13)11(7-10)9(3)4/h5-9,13H,1-4H3
InChIKey
KEUMBYCOWGLRBQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Diisopropylphenol
CAS: 2934-05-6
CID: 18048
Formula: C12H18O
MW: 178.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.27
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass178.135765193
Monoisotopic Mass178.135765193
Topological Polar Surface Area20.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity151
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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