3101-60-8
C₁₃H₁₈O₂·206.280 g/mol·CID 18360
IUPAC: 2-[(4-tert-butylphenoxy)methyl]oxirane
Also known as: 4-tert-Butylphenyl glycidyl ether, p-tert-Butylphenyl glycidyl ether, 2-[(4-tert-Butylphenoxy)methyl]oxirane, tert-Butyl phenyl glycidyl ether, tert-Butylphenol glycidyl ether (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
206.280g/mol
Exact Mass
206.130680Da
Monoisotopic Mass
206.130680Da
XLogP
3.3
Polar Surface Area
21.8Ų
Complexity
199
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
2
Rotatable Bonds
4
Heavy Atoms
15
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 206.3 g/mol
MW ≤ 500
✓ 3.3
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H314Causes severe skin burns and eye damageH315Causes skin irritationH317May cause an allergic skin reactionH319Causes serious eye irritationH411Toxic to aquatic life with long lasting effects
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3
Isomers8 compounds with formula C₁₃H₁₈O₂
2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 3672 · 206.3 g/mol
(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 39912 · 206.3 g/mol
hexyl benzoate
CID 23235 · 206.3 g/mol
2-phenylethyl 2-methylbutanoate
CID 520148 · 206.3 g/mol
(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 114864 · 206.3 g/mol
3-methylbutyl 2-phenylacetate
CID 7600 · 206.3 g/mol
3-phenylpropyl 2-methylpropanoate
CID 7662 · 206.3 g/mol
2-phenylethyl 3-methylbutanoate
CID 8792 · 206.3 g/mol