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Ethyl 2-Bromoisovalerate

CAT: 0572-TRC-E900330-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-E900330-1GSize:1 g
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CAS Number
609-12-1
Synonyms
Ethyl 2-Bromoisovalerate
Hazard Statement
Harmful if swallowed; UN number: UN3265; Packing Group: II
Purity
>95% (GC)
Smiles
CCOC(=O)C(Br)C(C)C
Molecular Formula
C7 H13 Br O2
Molecular Weight
209.08
InChI
InChI=1S/C7H13BrO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4H2,1-3H3
Additionnal Information
IUPAC name: ethyl 2-bromo-3-methylbutanoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ethyl 2-bromoisovalerate
CAS Number609-12-1
PubChem CID79068
IUPAC Nameethyl 2-bromo-3-methylbutanoate
Molecular FormulaC7H13BrO2
Molecular Weight209.08
XLogP2.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count10
Formal Charge0
Complexity112
SMILES
CCOC(=O)C(C(C)C)Br
InChI
InChI=1S/C7H13BrO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4H2,1-3H3
InChIKey
WNFUWONOILPKNX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2-bromoisovalerate
CAS: 609-12-1
CID: 79068
Formula: C7H13BrO2
MW: 209.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight209.08
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass208.00989
Monoisotopic Mass208.00989
Topological Polar Surface Area26.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity112
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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