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2-Phenylethyl 2-Methylbutanoate

CAT: 0931-T203945-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T203945-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
24817-51-4
Target
Others
Related Pathways
Others
Bioactivity
2-Phenylethyl 2-Methylbutanoate is an ester compound widely used in biochemical experiments and drug synthesis research.
Smiles
O=C(OCCC=1C=CC=CC1)C(C)CC
Molecular Formula
C13H18O2
Molecular Weight
206.28
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Phenylethyl 2-methylbutyrate

phenethyl 2-methylbutyrate has been reported in Mentha spicata and Mentha longifolia with data available.

CAS Number24817-51-4
PubChem CID520148
IUPAC Name2-phenylethyl 2-methylbutanoate
Molecular FormulaC13H18O2
Molecular Weight206.28
XLogP3.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count15
Formal Charge0
Complexity183
SMILES
CCC(C)C(=O)OCCC1=CC=CC=C1
InChI
InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKey
KVKKTLBBYFABAZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phenylethyl 2-methylbutyrate
CAS: 24817-51-4
CID: 520148
Formula: C13H18O2
MW: 206.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight206.28
XLogP33.5
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
Complexity183
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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