140-26-1
C₁₃H₁₈O₂·206.280 g/mol·CID 8792
IUPAC: 2-phenylethyl 3-methylbutanoate
Also known as: Phenethyl isovalerate, Phenylethyl isovalerate, Butanoic acid, 3-methyl-, 2-phenylethyl ester, ISOVALERIC ACID, PHENETHYL ESTER, Phenylethyl 3-methylbutyrate (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
206.280g/mol
Exact Mass
206.130680Da
Monoisotopic Mass
206.130680Da
XLogP
3.6
Polar Surface Area
26.3Ų
Complexity
181
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
2
Rotatable Bonds
6
Heavy Atoms
15
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 206.3 g/mol
MW ≤ 500
✓ 3.6
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Hazards
H411Toxic to aquatic life with long lasting effects
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
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
2-[(4-tert-butylphenoxy)methyl]oxirane
CID 18360 · 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