Basic information
- CAS
26886-05-5- Standard SMILES
CC(C)c1cc(O)cc(C(C)C)c1- InChIKey
YYOQJBLGFMMRLJ-UHFFFAOYSA-N- Molecular formula
- C12H18O
- Average molar mass
- 178.27 g/mol
- Monoisotopic mass
- 178.1357652
Names & identifiers
- Preferred name
- 3,5-Bis(1-methylethyl)phenol
- IUPAC
- 3,5-di(propan-2-yl)phenol
- English name
- 3,5-diisopropylphenol
- Molecular formula
- C12H18O
- Molecular weight
- 178.27
Names & synonyms
3,5-Diisopropylphenol26886-05-535JD906HZZ3,5-BIS(1-METHYLETHYL)PHENOLRefChem:1065872248-086-0Phenol, 3,5-bis(1-methylethyl)-3,5-di(propan-2-yl)phenolPhenol, 3,5-diisopropyl-3374-41-23,?5-?Diisopropylphenol3,5-BIS(PROPAN-2-YL)PHENOL
Show more names
5-BisPropan-2-YlPhenol 95%
UNII-35JD906HZZEINECS 248-086-03,5-diisopropyl-phenolSCHEMBL2050376SCHEMBL3185654SCHEMBL7629885DTXSID00734533,5-bis(1-Methylethyl)-phenol
Database identifiers
- CAS
26886-05-5、3374-41-2- PubChem CID
- 93104
- DTXSID
DTXSID0073453- UNII
- 35JD906HZZ
- EC Number
- 248-086-0
- Nikkaji
- J185.755J
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
- 135
Experimental & physicochemical properties
SpringerMaterials PropertiesSurface tension
Physicochemical properties
- Melting point
- 37.99 °C · 37.99°C (estimate)
- Boiling point
- 260.36 °C · 260.36°C (estimate)
- Density
- 0.9414 · 0.9414 (estimate)
- refractive index
- 1.5085 · 1.5085 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 10.09 · 10.09±0.10(Predicted)
- color
- White to Off-White
- InChI
- InChI=1S/C12H18O/c1-8(2)10-5-11(9(3)4)7-12(13)6-10/h5-9,13H,1-4H3
- InChIKey
- YYOQJBLGFMMRLJ-UHFFFAOYSA-N
- SMILES
- C1(O)=CC(C(C)C)=CC(C(C)C)=C1
- FDA UNII
- 35 JD906HZZ · 35JD906HZZ
- EPA Substance Registry System
- 3 · Phenol, 3,5-bis(1-methylethyl)- (26886-05-5)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety data
- wgk
- WGK 3
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses3,5-Diisopropylphenol is a reactant used in the preparation of tyrosine analogues of endomorphin-2 as potent μ-opioid receptor ligands.
Upstream & downstream products
Upstream raw materials
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
4 records
Compound notes
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