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Phenethyl 3-methylbutanoate

CAT: 0013-GTR19255183-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255183-01Size:500 mg
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Description
Phenethyl 3-methylbutanoate is an aromatic compound widely used in biochemical experiments and drug synthesis research.
CAS Number
140-26-1
Purity
98.13% (May vary between batches)
Smiles
O=C (OCCC=1C=CC=CC1) CC (C) C
Molecular Formula
C13H18O2
Molecular Weight
206.28
Storage Conditions
Pure form: -20°C for 3 years | In solvent: -80°C for 1 year
Notes
For research use only.

Chemical Information

Phenylethyl isovalerate

phenethyl isovalerate has been reported in Heracleum dissectum, Matricaria discoidea, and other organisms with data available.

CAS Number140-26-1
PubChem CID8792
IUPAC Name2-phenylethyl 3-methylbutanoate
Molecular FormulaC13H18O2
Molecular Weight206.28
XLogP3.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count15
Formal Charge0
Complexity181
SMILES
CC(C)CC(=O)OCCC1=CC=CC=C1
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
InChIKey
JIMGVOCOYZFDKB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phenylethyl isovalerate
CAS: 140-26-1
CID: 8792
Formula: C13H18O2
MW: 206.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight206.28
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass206.130679813
Monoisotopic Mass206.130679813
Topological Polar Surface Area26.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity181
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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